(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol

C27H36O — CID 171392479

IUPAC(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol
SMILESC/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C27H36O/c1-8-12-21(2)13-9-10-14-22(3)15-11-16-23(4)17-18-26-24(5)19-25(28)20-27(26,6)7/h8-16,25,28H,19-20H2,1-7H3/b10-9+,12-8+,15-11+,21-13+,22-14+,23-16+/t25-/m1/s1
InChIKeyQHWMMXNJQOTROL-NMZMQQKQSA-N
MW376.58 g/mol
LogP7.01
Rot. Bonds5

About (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol

(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol (PubChem CID 171392479) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol
PubChem CID171392479
Molecular FormulaC27H36O
Molecular Weight376.58 g/mol
Exact Mass376.28
IUPAC Name(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol
SMILESC/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C27H36O/c1-8-12-21(2)13-9-10-14-22(3)15-11-16-23(4)17-18-26-24(5)19-25(28)20-27(26,6)7/h8-16,25,28H,19-20H2,1-7H3/b10-9+,12-8+,15-11+,21-13+,22-14+,23-16+/t25-/m1/s1
InChIKeyQHWMMXNJQOTROL-NMZMQQKQSA-N
XLogP7.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol with MolForge

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Alloxanthin
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Frequently Asked Questions

What is the IUPAC name of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol?
The IUPAC name of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol (CID 171392479) is (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol is C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol?
The InChIKey is QHWMMXNJQOTROL-NMZMQQKQSA-N. The full InChI is InChI=1S/C27H36O/c1-8-12-21(2)13-9-10-14-22(3)15-11-16-23(4)17-18-26-24(5)19-25(28)20-27(26,6)7/h8-16,25,28H,19-20H2,1-7H3/b10-9+,12-8+,15-11+,21-13+,22-14+,23-16+/t25-/m1/s1.
What are the key properties of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol?
(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol has a molecular weight of 376.58 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E)-3,7,12-trimethylpentadeca-3,5,7,9,11,13-hexaen-1-ynyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 171392479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).