(2S)-2-octylbutane-1,4-diol

C12H26O2 — CID 71417147

IUPAC(2S)-2-octylbutane-1,4-diol
SMILESCCCCCCCC[C@H](CO)CCO
InChIInChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-12(11-14)9-10-13/h12-14H,2-11H2,1H3/t12-/m0/s1
InChIKeyTYBKGVWQUWPGQF-LBPRGKRZSA-N
MW202.34 g/mol
LogP2.73
Rot. Bonds10

About (2S)-2-octylbutane-1,4-diol

(2S)-2-octylbutane-1,4-diol (PubChem CID 71417147) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (2S)-2-octylbutane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-octylbutane-1,4-diol
PubChem CID71417147
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name(2S)-2-octylbutane-1,4-diol
SMILESCCCCCCCC[C@H](CO)CCO
InChIInChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-12(11-14)9-10-13/h12-14H,2-11H2,1H3/t12-/m0/s1
InChIKeyTYBKGVWQUWPGQF-LBPRGKRZSA-N
XLogP2.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-heptylbutane-1,4-diol
CID 129405629
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092
2-(2-pentyloctyl)butane-1,4-diol
CID 174851829
2-decylhexane-1,6-diol
CID 141462709
3-pentylundecan-1-ol
CID 118576679
3-octyltridecan-1-ol
CID 13109029
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-octylbutane-1,4-diol?
The IUPAC name of (2S)-2-octylbutane-1,4-diol (CID 71417147) is (2S)-2-octylbutane-1,4-diol.
What is the SMILES notation for (2S)-2-octylbutane-1,4-diol?
The canonical SMILES for (2S)-2-octylbutane-1,4-diol is CCCCCCCC[C@H](CO)CCO.
What is the InChIKey of (2S)-2-octylbutane-1,4-diol?
The InChIKey is TYBKGVWQUWPGQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-12(11-14)9-10-13/h12-14H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-octylbutane-1,4-diol?
(2S)-2-octylbutane-1,4-diol has a molecular weight of 202.34 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-octylbutane-1,4-diol is sourced from PubChem (CID 71417147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).