(1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol

C30H50O — CID 163040112

IUPAC(1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C
InChIInChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14?,25-18+,26-15+/t28-,29+/m1/s1
InChIKeyCIDHBCQEXDUWEB-HDDZTSCGSA-N
MW426.73 g/mol
LogP9.27
Rot. Bonds12

About (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol

(1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol (PubChem CID 163040112) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol
PubChem CID163040112
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C
InChIInChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14?,25-18+,26-15+/t28-,29+/m1/s1
InChIKeyCIDHBCQEXDUWEB-HDDZTSCGSA-N
XLogP9.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol?
The IUPAC name of (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol (CID 163040112) is (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol is CC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C.
What is the InChIKey of (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol?
The InChIKey is CIDHBCQEXDUWEB-HDDZTSCGSA-N. The full InChI is InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14?,25-18+,26-15+/t28-,29+/m1/s1.
What are the key properties of (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol?
(1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol has a molecular weight of 426.73 g/mol, XLogP of 9.27, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4,6,6-trimethyl-5-[(3E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 163040112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).