(2R)-2-heptylbutane-1,4-diol

C11H24O2 — CID 129405629

IUPAC(2R)-2-heptylbutane-1,4-diol
SMILESCCCCCCC[C@@H](CO)CCO
InChIInChI=1S/C11H24O2/c1-2-3-4-5-6-7-11(10-13)8-9-12/h11-13H,2-10H2,1H3/t11-/m1/s1
InChIKeyUWIHDVYPIGJDKC-LLVKDONJSA-N
MW188.31 g/mol
LogP2.34
Rot. Bonds9

About (2R)-2-heptylbutane-1,4-diol

(2R)-2-heptylbutane-1,4-diol (PubChem CID 129405629) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is (2R)-2-heptylbutane-1,4-diol.

Molecular Properties

Compound Name(2R)-2-heptylbutane-1,4-diol
PubChem CID129405629
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name(2R)-2-heptylbutane-1,4-diol
SMILESCCCCCCC[C@@H](CO)CCO
InChIInChI=1S/C11H24O2/c1-2-3-4-5-6-7-11(10-13)8-9-12/h11-13H,2-10H2,1H3/t11-/m1/s1
InChIKeyUWIHDVYPIGJDKC-LLVKDONJSA-N
XLogP2.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.34
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

(2S)-2-octylbutane-1,4-diol
CID 71417147
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 (2R)-2-heptylbutane-1,4-diol?
The IUPAC name of (2R)-2-heptylbutane-1,4-diol (CID 129405629) is (2R)-2-heptylbutane-1,4-diol.
What is the SMILES notation for (2R)-2-heptylbutane-1,4-diol?
The canonical SMILES for (2R)-2-heptylbutane-1,4-diol is CCCCCCC[C@@H](CO)CCO.
What is the InChIKey of (2R)-2-heptylbutane-1,4-diol?
The InChIKey is UWIHDVYPIGJDKC-LLVKDONJSA-N. The full InChI is InChI=1S/C11H24O2/c1-2-3-4-5-6-7-11(10-13)8-9-12/h11-13H,2-10H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-heptylbutane-1,4-diol?
(2R)-2-heptylbutane-1,4-diol has a molecular weight of 188.31 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-heptylbutane-1,4-diol is sourced from PubChem (CID 129405629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).