(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C38H56O — CID 130265978

IUPAC(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCCC(C)(C)[C@H](C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C38H56O/c1-12-37(8,9)34(7)25-23-31(4)21-15-19-29(2)17-13-14-18-30(3)20-16-22-32(5)24-26-36-33(6)27-35(39)28-38(36,10)11/h13-26,34-35,39H,12,27-28H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t34-,35-/m1/s1
InChIKeyMTTAOBHCTKHLFM-PWAYWJHZSA-N
MW528.87 g/mol
LogP11.12
Rot. Bonds12

About (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 130265978) has the molecular formula C38H56O and a molecular weight of 528.87 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID130265978
Molecular FormulaC38H56O
Molecular Weight528.87 g/mol
Exact Mass528.43
IUPAC Name(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCCC(C)(C)[C@H](C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C38H56O/c1-12-37(8,9)34(7)25-23-31(4)21-15-19-29(2)17-13-14-18-30(3)20-16-22-32(5)24-26-36-33(6)27-35(39)28-38(36,10)11/h13-26,34-35,39H,12,27-28H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t34-,35-/m1/s1
InChIKeyMTTAOBHCTKHLFM-PWAYWJHZSA-N
XLogP11.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Related Compounds

(1R)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 21159705
4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
ethene;4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 157488315
4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 163116261
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 131751907
13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 58776156
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol
CID 177446213
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186
(1R)-4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 122174101
4-(24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 73229462

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 130265978) is (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CCC(C)(C)[C@H](C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is MTTAOBHCTKHLFM-PWAYWJHZSA-N. The full InChI is InChI=1S/C38H56O/c1-12-37(8,9)34(7)25-23-31(4)21-15-19-29(2)17-13-14-18-30(3)20-16-22-32(5)24-26-36-33(6)27-35(39)28-38(36,10)11/h13-26,34-35,39H,12,27-28H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t34-,35-/m1/s1.
What are the key properties of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 528.87 g/mol, XLogP of 11.12, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 130265978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).