ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate

C35H54O2 — CID 143843457

IUPACethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
SMILESC=C(CCC)c1ccc(OC(C)=O)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1.CC
InChIInChI=1S/C33H48O2.C2H6/c1-9-13-29(7)31-22-23-33(35-30(8)34)32(24-31)21-20-28(6)19-12-18-27(5)17-11-16-26(4)15-10-14-25(2)3;1-2/h14,16,18,20,22-24H,7,9-13,15,17,19,21H2,1-6,8H3;1-2H3/b26-16+,27-18+,28-20+;
InChIKeyMJBNGKKIEUCOIQ-DQVOEZSZSA-N
MW506.82 g/mol
LogP11.14
Rot. Bonds15

About ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate

ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate (PubChem CID 143843457) has the molecular formula C35H54O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate.

Molecular Properties

Compound Nameethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
PubChem CID143843457
Molecular FormulaC35H54O2
Molecular Weight506.82 g/mol
Exact Mass506.41
IUPAC Nameethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
SMILESC=C(CCC)c1ccc(OC(C)=O)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1.CC
InChIInChI=1S/C33H48O2.C2H6/c1-9-13-29(7)31-22-23-33(35-30(8)34)32(24-31)21-20-28(6)19-12-18-27(5)17-11-16-26(4)15-10-14-25(2)3;1-2/h14,16,18,20,22-24H,7,9-13,15,17,19,21H2,1-6,8H3;1-2H3/b26-16+,27-18+,28-20+;
InChIKeyMJBNGKKIEUCOIQ-DQVOEZSZSA-N
XLogP11.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide
CID 132934685
4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5365920
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852

Frequently Asked Questions

What is the IUPAC name of ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate?
The IUPAC name of ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate (CID 143843457) is ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate.
What is the SMILES notation for ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate?
The canonical SMILES for ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate is C=C(CCC)c1ccc(OC(C)=O)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1.CC.
What is the InChIKey of ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate?
The InChIKey is MJBNGKKIEUCOIQ-DQVOEZSZSA-N. The full InChI is InChI=1S/C33H48O2.C2H6/c1-9-13-29(7)31-22-23-33(35-30(8)34)32(24-31)21-20-28(6)19-12-18-27(5)17-11-16-26(4)15-10-14-25(2)3;1-2/h14,16,18,20,22-24H,7,9-13,15,17,19,21H2,1-6,8H3;1-2H3/b26-16+,27-18+,28-20+;.
What are the key properties of ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate?
ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate has a molecular weight of 506.82 g/mol, XLogP of 11.14, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate is sourced from PubChem (CID 143843457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).