2-(2-pentyloctyl)butane-1,4-diol

C17H36O2 — CID 174851829

IUPAC2-(2-pentyloctyl)butane-1,4-diol
SMILESCCCCCCC(CCCCC)CC(CO)CCO
InChIInChI=1S/C17H36O2/c1-3-5-7-9-11-16(10-8-6-4-2)14-17(15-19)12-13-18/h16-19H,3-15H2,1-2H3
InChIKeyOFDNIOVRNXBNOH-UHFFFAOYSA-N
MW272.47 g/mol
LogP4.53
Rot. Bonds14

About 2-(2-pentyloctyl)butane-1,4-diol

2-(2-pentyloctyl)butane-1,4-diol (PubChem CID 174851829) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is 2-(2-pentyloctyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(2-pentyloctyl)butane-1,4-diol
PubChem CID174851829
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Name2-(2-pentyloctyl)butane-1,4-diol
SMILESCCCCCCC(CCCCC)CC(CO)CCO
InChIInChI=1S/C17H36O2/c1-3-5-7-9-11-16(10-8-6-4-2)14-17(15-19)12-13-18/h16-19H,3-15H2,1-2H3
InChIKeyOFDNIOVRNXBNOH-UHFFFAOYSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.47
LogP ≤ 54.53
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
(2S)-2-octylbutane-1,4-diol
CID 71417147
3-octyltridecan-1-ol
CID 13109029
3-pentylundecan-1-ol
CID 118576679
3-butyldodecan-1-ol
CID 118576685
3-butylundecan-1-ol
CID 13109026
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentyloctyl)butane-1,4-diol?
The IUPAC name of 2-(2-pentyloctyl)butane-1,4-diol (CID 174851829) is 2-(2-pentyloctyl)butane-1,4-diol.
What is the SMILES notation for 2-(2-pentyloctyl)butane-1,4-diol?
The canonical SMILES for 2-(2-pentyloctyl)butane-1,4-diol is CCCCCCC(CCCCC)CC(CO)CCO.
What is the InChIKey of 2-(2-pentyloctyl)butane-1,4-diol?
The InChIKey is OFDNIOVRNXBNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2/c1-3-5-7-9-11-16(10-8-6-4-2)14-17(15-19)12-13-18/h16-19H,3-15H2,1-2H3.
What are the key properties of 2-(2-pentyloctyl)butane-1,4-diol?
2-(2-pentyloctyl)butane-1,4-diol has a molecular weight of 272.47 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentyloctyl)butane-1,4-diol is sourced from PubChem (CID 174851829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).