2-propylpentane-1,1-diol

C8H18O2 — CID 87788314

IUPAC2-propylpentane-1,1-diol
SMILESCCCC(CCC)C(O)O
InChIInChI=1S/C8H18O2/c1-3-5-7(6-4-2)8(9)10/h7-10H,3-6H2,1-2H3
InChIKeyBAWPSVFPEFZIJD-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.51
Rot. Bonds5

About 2-propylpentane-1,1-diol

2-propylpentane-1,1-diol (PubChem CID 87788314) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 2-propylpentane-1,1-diol.

Molecular Properties

Compound Name2-propylpentane-1,1-diol
PubChem CID87788314
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name2-propylpentane-1,1-diol
SMILESCCCC(CCC)C(O)O
InChIInChI=1S/C8H18O2/c1-3-5-7(6-4-2)8(9)10/h7-10H,3-6H2,1-2H3
InChIKeyBAWPSVFPEFZIJD-UHFFFAOYSA-N
XLogP1.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8-dipropylundecane-5,7-diol
CID 157462430
4,5-diethyloctane
CID 519254
4-(aminomethyl)-6-methylnonan-5-ol
CID 79412297
5-propan-2-yloctan-2-ol
CID 123351457
2-ethylheptane-1,1-diol
CID 54525502
5-(aminomethyl)-2,3-dimethyloctan-4-ol
CID 79411447
butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
octane-4,5-diol;hydrate
CID 141056272
butane;butane-1,1-diol
CID 87427051
(2R)-pentan-2-ol
CID 7014876
4-methyl-2-propylpentane-1,3-diol
CID 176549638

Frequently Asked Questions

What is the IUPAC name of 2-propylpentane-1,1-diol?
The IUPAC name of 2-propylpentane-1,1-diol (CID 87788314) is 2-propylpentane-1,1-diol.
What is the SMILES notation for 2-propylpentane-1,1-diol?
The canonical SMILES for 2-propylpentane-1,1-diol is CCCC(CCC)C(O)O.
What is the InChIKey of 2-propylpentane-1,1-diol?
The InChIKey is BAWPSVFPEFZIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-5-7(6-4-2)8(9)10/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-propylpentane-1,1-diol?
2-propylpentane-1,1-diol has a molecular weight of 146.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentane-1,1-diol is sourced from PubChem (CID 87788314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).