4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C40H56O2 — CID 87444042

IUPAC4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC(C)=CC(O)C/C(C)=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)CC(O)CC1(C)C
InChIInChI=1S/C40H56O2/c1-30(2)26-37(41)27-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-25-39-36(8)28-38(42)29-40(39,9)10/h11-26,37-38,41-42H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,25-24+,31-16+,32-17+,33-20+,34-22+,35-23+
InChIKeyFOKMRTGUQDOQKW-OJCGDWOOSA-N
MW568.89 g/mol
LogP10.71
Rot. Bonds13

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 87444042) has the molecular formula C40H56O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID87444042
Molecular FormulaC40H56O2
Molecular Weight568.89 g/mol
Exact Mass568.43
IUPAC Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC(C)=CC(O)C/C(C)=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)CC(O)CC1(C)C
InChIInChI=1S/C40H56O2/c1-30(2)26-37(41)27-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-25-39-36(8)28-38(42)29-40(39,9)10/h11-26,37-38,41-42H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,25-24+,31-16+,32-17+,33-20+,34-22+,35-23+
InChIKeyFOKMRTGUQDOQKW-OJCGDWOOSA-N
XLogP10.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 87444042) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC(C)=CC(O)C/C(C)=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)CC(O)CC1(C)C.
What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is FOKMRTGUQDOQKW-OJCGDWOOSA-N. The full InChI is InChI=1S/C40H56O2/c1-30(2)26-37(41)27-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-25-39-36(8)28-38(42)29-40(39,9)10/h11-26,37-38,41-42H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,25-24+,31-16+,32-17+,33-20+,34-22+,35-23+.
What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 568.89 g/mol, XLogP of 10.71, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-22-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 87444042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).