(3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal

C57H101NO2 — CID 153334838

IUPAC(3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal
SMILESC=C(C/C=C(\C)C(C)CC(=O)C(C)CC/C=C/C=C/C=C(\C)CC)C[C@H](CC)CCC1CCCCC1.C=C(C=O)C1CCCCC1C.C=CC1CCCCN1C.CC.CC
InChIInChI=1S/C35H58O.C10H16O.C8H15N.2C2H6/c1-8-28(3)18-14-11-10-12-15-19-31(6)35(36)27-32(7)30(5)23-22-29(4)26-33(9-2)24-25-34-20-16-13-17-21-34;1-8-5-3-4-6-10(8)9(2)7-11;1-3-8-6-4-5-7-9(8)2;2*1-2/h10-12,14,18,23,31-34H,4,8-9,13,15-17,19-22,24-27H2,1-3,5-7H3;7-8,10H,2-6H2,1H3;3,8H,1,4-7H2,2H3;2*1-2H3/b12-10+,14-11+,28-18+,30-23+;;;;/t31?,32?,33-;;;;/m1..../s1
InChIKeyCKHOTPOENJHSGE-BSTDOSMASA-N
MW832.44 g/mol
LogP17.41
Rot. Bonds21

About (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal

(3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal (PubChem CID 153334838) has the molecular formula C57H101NO2 and a molecular weight of 832.44 g/mol. Its IUPAC name is (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal.

Molecular Properties

Compound Name(3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal
PubChem CID153334838
Molecular FormulaC57H101NO2
Molecular Weight832.44 g/mol
Exact Mass831.78
IUPAC Name(3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal
SMILESC=C(C/C=C(\C)C(C)CC(=O)C(C)CC/C=C/C=C/C=C(\C)CC)C[C@H](CC)CCC1CCCCC1.C=C(C=O)C1CCCCC1C.C=CC1CCCCN1C.CC.CC
InChIInChI=1S/C35H58O.C10H16O.C8H15N.2C2H6/c1-8-28(3)18-14-11-10-12-15-19-31(6)35(36)27-32(7)30(5)23-22-29(4)26-33(9-2)24-25-34-20-16-13-17-21-34;1-8-5-3-4-6-10(8)9(2)7-11;1-3-8-6-4-5-7-9(8)2;2*1-2/h10-12,14,18,23,31-34H,4,8-9,13,15-17,19-22,24-27H2,1-3,5-7H3;7-8,10H,2-6H2,1H3;3,8H,1,4-7H2,2H3;2*1-2H3/b12-10+,14-11+,28-18+,30-23+;;;;/t31?,32?,33-;;;;/m1..../s1
InChIKeyCKHOTPOENJHSGE-BSTDOSMASA-N
XLogP17.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.44
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal with MolForge

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Related Compounds

ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
CID 176977148
(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
CID 176977149

Frequently Asked Questions

What is the IUPAC name of (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal?
The IUPAC name of (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal (CID 153334838) is (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal.
What is the SMILES notation for (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal?
The canonical SMILES for (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal is C=C(C/C=C(\C)C(C)CC(=O)C(C)CC/C=C/C=C/C=C(\C)CC)C[C@H](CC)CCC1CCCCC1.C=C(C=O)C1CCCCC1C.C=CC1CCCCN1C.CC.CC.
What is the InChIKey of (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal?
The InChIKey is CKHOTPOENJHSGE-BSTDOSMASA-N. The full InChI is InChI=1S/C35H58O.C10H16O.C8H15N.2C2H6/c1-8-28(3)18-14-11-10-12-15-19-31(6)35(36)27-32(7)30(5)23-22-29(4)26-33(9-2)24-25-34-20-16-13-17-21-34;1-8-5-3-4-6-10(8)9(2)7-11;1-3-8-6-4-5-7-9(8)2;2*1-2/h10-12,14,18,23,31-34H,4,8-9,13,15-17,19-22,24-27H2,1-3,5-7H3;7-8,10H,2-6H2,1H3;3,8H,1,4-7H2,2H3;2*1-2H3/b12-10+,14-11+,28-18+,30-23+;;;;/t31?,32?,33-;;;;/m1..../s1.
What are the key properties of (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal?
(3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal has a molecular weight of 832.44 g/mol, XLogP of 17.41, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7E,15E,17E,19E)-1-cyclohexyl-3-ethyl-8,9,12,20-tetramethyl-5-methylidenedocosa-7,15,17,19-tetraen-11-one;ethane;2-ethenyl-1-methylpiperidine;2-(2-methylcyclohexyl)prop-2-enal is sourced from PubChem (CID 153334838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).