(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol

C37H70O2 — CID 143992012

IUPAC(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(O)CCCCCCCCC(C)C/C=C\CCCCC
InChIInChI=1S/C37H70O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-30-34-37(38,39)35-31-27-23-21-25-29-33-36(3)32-28-24-11-9-7-5-2/h12-13,15-16,24,28,36,38-39H,4-11,14,17-23,25-27,29-35H2,1-3H3/b13-12-,16-15-,28-24-
InChIKeyAMQJDGBBBOUXBN-VXVJEQRYSA-N
MW546.97 g/mol
LogP12.15
Rot. Bonds30

About (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol

(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol (PubChem CID 143992012) has the molecular formula C37H70O2 and a molecular weight of 546.97 g/mol. Its IUPAC name is (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol.

Molecular Properties

Compound Name(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol
PubChem CID143992012
Molecular FormulaC37H70O2
Molecular Weight546.97 g/mol
Exact Mass546.54
IUPAC Name(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(O)CCCCCCCCC(C)C/C=C\CCCCC
InChIInChI=1S/C37H70O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-30-34-37(38,39)35-31-27-23-21-25-29-33-36(3)32-28-24-11-9-7-5-2/h12-13,15-16,24,28,36,38-39H,4-11,14,17-23,25-27,29-35H2,1-3H3/b13-12-,16-15-,28-24-
InChIKeyAMQJDGBBBOUXBN-VXVJEQRYSA-N
XLogP12.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene
CID 172596693
(E)-10-methyloctadec-7-ene
CID 173194246
(E)-5-methyltetradec-7-ene
CID 173194503
(9Z,12Z)-7-methyloctadeca-9,12-dienoic acid
CID 175030435
9,16-dimethyltetracos-11-ene
CID 123705440
8-methyltridec-5-ene
CID 123857568
3-methyltetradec-5-en-1-ol
CID 141478890
pentadec-9-ene-6,6-diol
CID 173093870
(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728
(Z)-9-methylheptadec-6-enoic acid
CID 52921788

Frequently Asked Questions

What is the IUPAC name of (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol?
The IUPAC name of (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol (CID 143992012) is (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol.
What is the SMILES notation for (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol?
The canonical SMILES for (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(O)CCCCCCCCC(C)C/C=C\CCCCC.
What is the InChIKey of (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol?
The InChIKey is AMQJDGBBBOUXBN-VXVJEQRYSA-N. The full InChI is InChI=1S/C37H70O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-30-34-37(38,39)35-31-27-23-21-25-29-33-36(3)32-28-24-11-9-7-5-2/h12-13,15-16,24,28,36,38-39H,4-11,14,17-23,25-27,29-35H2,1-3H3/b13-12-,16-15-,28-24-.
What are the key properties of (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol?
(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol has a molecular weight of 546.97 g/mol, XLogP of 12.15, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol is sourced from PubChem (CID 143992012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).