hentriacontane-14,16-diol

C31H64O2 — CID 87514654

IUPAChentriacontane-14,16-diol
SMILESCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCCCCCCCC
InChIInChI=1S/C31H64O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-33H,3-29H2,1-2H3
InChIKeyRTFWTEPVRCZGFG-UHFFFAOYSA-N
MW468.85 g/mol
LogP10.28
Rot. Bonds28

About hentriacontane-14,16-diol

hentriacontane-14,16-diol (PubChem CID 87514654) has the molecular formula C31H64O2 and a molecular weight of 468.85 g/mol. Its IUPAC name is hentriacontane-14,16-diol.

Molecular Properties

Compound Namehentriacontane-14,16-diol
PubChem CID87514654
Molecular FormulaC31H64O2
Molecular Weight468.85 g/mol
Exact Mass468.49
IUPAC Namehentriacontane-14,16-diol
SMILESCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCCCCCCCC
InChIInChI=1S/C31H64O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-33H,3-29H2,1-2H3
InChIKeyRTFWTEPVRCZGFG-UHFFFAOYSA-N
XLogP10.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hentriacontane-14,16-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

triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
(5S,7R)-dodecane-5,7-diol
CID 12060471
tetratetracontan-22-ol
CID 91434437
(5R,7S)-undecane-5,7-diol
CID 10899409
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851

Frequently Asked Questions

What is the IUPAC name of hentriacontane-14,16-diol?
The IUPAC name of hentriacontane-14,16-diol (CID 87514654) is hentriacontane-14,16-diol.
What is the SMILES notation for hentriacontane-14,16-diol?
The canonical SMILES for hentriacontane-14,16-diol is CCCCCCCCCCCCCCCC(O)CC(O)CCCCCCCCCCCCC.
What is the InChIKey of hentriacontane-14,16-diol?
The InChIKey is RTFWTEPVRCZGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-33H,3-29H2,1-2H3.
What are the key properties of hentriacontane-14,16-diol?
hentriacontane-14,16-diol has a molecular weight of 468.85 g/mol, XLogP of 10.28, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontane-14,16-diol is sourced from PubChem (CID 87514654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).