2-octylhexane-1,4-diol

C14H30O2 — CID 155059029

IUPAC2-octylhexane-1,4-diol
SMILESCCCCCCCCC(CO)CC(O)CC
InChIInChI=1S/C14H30O2/c1-3-5-6-7-8-9-10-13(12-15)11-14(16)4-2/h13-16H,3-12H2,1-2H3
InChIKeyNBBMJIOUIKILPJ-UHFFFAOYSA-N
MW230.39 g/mol
LogP3.51
Rot. Bonds11

About 2-octylhexane-1,4-diol

2-octylhexane-1,4-diol (PubChem CID 155059029) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 2-octylhexane-1,4-diol.

Molecular Properties

Compound Name2-octylhexane-1,4-diol
PubChem CID155059029
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name2-octylhexane-1,4-diol
SMILESCCCCCCCCC(CO)CC(O)CC
InChIInChI=1S/C14H30O2/c1-3-5-6-7-8-9-10-13(12-15)11-14(16)4-2/h13-16H,3-12H2,1-2H3
InChIKeyNBBMJIOUIKILPJ-UHFFFAOYSA-N
XLogP3.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-octylhexane-1,4-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

2-hexyldecane-1,4-diol
CID 54102250
2-ethyldecane-1,4-diol
CID 90936886
4-ethyltridecane-1,2-diol
CID 174824955
2-ethyldodecan-1-ol
CID 545553
2-pentyldodecan-1-ol
CID 23125768
2-nonylundecan-1-ol
CID 14397092
2-pentadecylpropane-1,3-diol
CID 91351654
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyltridecan-1-ol
CID 19896300
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-(2-methylpropyl)undecan-1-ol
CID 66059386

Frequently Asked Questions

What is the IUPAC name of 2-octylhexane-1,4-diol?
The IUPAC name of 2-octylhexane-1,4-diol (CID 155059029) is 2-octylhexane-1,4-diol.
What is the SMILES notation for 2-octylhexane-1,4-diol?
The canonical SMILES for 2-octylhexane-1,4-diol is CCCCCCCCC(CO)CC(O)CC.
What is the InChIKey of 2-octylhexane-1,4-diol?
The InChIKey is NBBMJIOUIKILPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-3-5-6-7-8-9-10-13(12-15)11-14(16)4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of 2-octylhexane-1,4-diol?
2-octylhexane-1,4-diol has a molecular weight of 230.39 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylhexane-1,4-diol is sourced from PubChem (CID 155059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).