(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane

C59H95ClO4S — CID 159351400

IUPAC(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
SMILESCC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)Sc1ccccc1.CC/C=C(\C)CC/C=C(\C)CCl.CC/C=C(\C)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C32H48O2S.C16H28O2.C11H19Cl/c1-6-14-26(2)15-12-16-27(3)23-31(35-30-19-8-7-9-20-30)24-28(4)17-13-18-29(5)25-34-32-21-10-11-22-33-32;1-4-8-14(2)9-7-10-15(3)13-18-16-11-5-6-12-17-16;1-4-6-10(2)7-5-8-11(3)9-12/h7-9,14,16,18-20,24,31-32H,6,10-13,15,17,21-23,25H2,1-5H3;8,10,16H,4-7,9,11-13H2,1-3H3;6,8H,4-5,7,9H2,1-3H3/b26-14+,27-16+,28-24+,29-18+;14-8+,15-10+;10-6+,11-8+
InChIKeyLHJIVQGFHPWHBM-BHDXGIHSSA-N
MW935.92 g/mol
LogP18.76
Rot. Bonds27

About (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane

(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane (PubChem CID 159351400) has the molecular formula C59H95ClO4S and a molecular weight of 935.92 g/mol. Its IUPAC name is (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane.

Molecular Properties

Compound Name(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
PubChem CID159351400
Molecular FormulaC59H95ClO4S
Molecular Weight935.92 g/mol
Exact Mass934.66
IUPAC Name(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
SMILESCC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)Sc1ccccc1.CC/C=C(\C)CC/C=C(\C)CCl.CC/C=C(\C)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C32H48O2S.C16H28O2.C11H19Cl/c1-6-14-26(2)15-12-16-27(3)23-31(35-30-19-8-7-9-20-30)24-28(4)17-13-18-29(5)25-34-32-21-10-11-22-33-32;1-4-8-14(2)9-7-10-15(3)13-18-16-11-5-6-12-17-16;1-4-6-10(2)7-5-8-11(3)9-12/h7-9,14,16,18-20,24,31-32H,6,10-13,15,17,21-23,25H2,1-5H3;8,10,16H,4-7,9,11-13H2,1-3H3;6,8H,4-5,7,9H2,1-3H3/b26-14+,27-16+,28-24+,29-18+;14-8+,15-10+;10-6+,11-8+
InChIKeyLHJIVQGFHPWHBM-BHDXGIHSSA-N
XLogP18.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.92
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane with MolForge

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Related Compounds

2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane
CID 146018141
2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane
CID 13443332
2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
CID 58409854
2-[(2E,6E,10E,14E)-16-butoxy-2,6,10,14-tetramethyl-8-phenylsulfanylhexadeca-2,6,10,14-tetraenoxy]oxane
CID 68259595
2-[(2Z,6Z)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane
CID 122523168
(2E,6E)-1-chloro-8-[(Z,2E)-2-ethylidenepent-3-enoxy]-2,6-dimethylocta-2,6-diene;[(2E,6E,10E,14E)-1-chloro-2,6,10,14-tetramethylheptadeca-2,6,10,14-tetraen-8-yl]sulfanylbenzene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;[(3E,7E,11E,15E,19E,23E)-4,8,12,16,20,24,28-heptamethyl-18-phenylsulfanylnonacosa-3,7,11,15,19,23,27-heptaen-10-yl]sulfanylbenzene;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane;(6E,10E)-2,6,10-trimethyltrideca-2,6,10-triene
CID 157281328
(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;dichloromethane;(6E)-2,6-dimethylnona-2,6-diene;(2E,6E)-2,6-dimethylnona-2,6-dien-1-ol;bis(2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane);(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol;methane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
CID 157472579
2-[(E)-4-(benzenesulfinyl)-2-methylbut-2-enoxy]oxane
CID 11119964
2-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enoxy]oxane
CID 11120473
2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane
CID 11326427
2-[(E)-2-methyl-4-phenylsulfanylbut-2-enoxy]oxane
CID 11334942

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
The IUPAC name of (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane (CID 159351400) is (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane.
What is the SMILES notation for (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
The canonical SMILES for (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane is CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CC/C=C(\C)COC1CCCCO1)Sc1ccccc1.CC/C=C(\C)CC/C=C(\C)CCl.CC/C=C(\C)CC/C=C(\C)COC1CCCCO1.
What is the InChIKey of (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
The InChIKey is LHJIVQGFHPWHBM-BHDXGIHSSA-N. The full InChI is InChI=1S/C32H48O2S.C16H28O2.C11H19Cl/c1-6-14-26(2)15-12-16-27(3)23-31(35-30-19-8-7-9-20-30)24-28(4)17-13-18-29(5)25-34-32-21-10-11-22-33-32;1-4-8-14(2)9-7-10-15(3)13-18-16-11-5-6-12-17-16;1-4-6-10(2)7-5-8-11(3)9-12/h7-9,14,16,18-20,24,31-32H,6,10-13,15,17,21-23,25H2,1-5H3;8,10,16H,4-7,9,11-13H2,1-3H3;6,8H,4-5,7,9H2,1-3H3/b26-14+,27-16+,28-24+,29-18+;14-8+,15-10+;10-6+,11-8+.
What are the key properties of (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane?
(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane has a molecular weight of 935.92 g/mol, XLogP of 18.76, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane is sourced from PubChem (CID 159351400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).