2-decylhexane-1,6-diol

C16H34O2 — CID 141462709

IUPAC2-decylhexane-1,6-diol
SMILESCCCCCCCCCCC(CO)CCCCO
InChIInChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-12-16(15-18)13-10-11-14-17/h16-18H,2-15H2,1H3
InChIKeyUBLLRKKWDWQXSG-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.29
Rot. Bonds14

About 2-decylhexane-1,6-diol

2-decylhexane-1,6-diol (PubChem CID 141462709) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-decylhexane-1,6-diol.

Molecular Properties

Compound Name2-decylhexane-1,6-diol
PubChem CID141462709
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name2-decylhexane-1,6-diol
SMILESCCCCCCCCCCC(CO)CCCCO
InChIInChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-12-16(15-18)13-10-11-14-17/h16-18H,2-15H2,1H3
InChIKeyUBLLRKKWDWQXSG-UHFFFAOYSA-N
XLogP4.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.29
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

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
(2R)-2-heptylbutane-1,4-diol
CID 129405629
(2S)-2-propylheptane-1,7-diol
CID 118890038
(2S)-2-octylbutane-1,4-diol
CID 71417147
11-octylicosan-1-ol
CID 162349984
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857
5-decylheptadecan-1-ol
CID 171774120

Frequently Asked Questions

What is the IUPAC name of 2-decylhexane-1,6-diol?
The IUPAC name of 2-decylhexane-1,6-diol (CID 141462709) is 2-decylhexane-1,6-diol.
What is the SMILES notation for 2-decylhexane-1,6-diol?
The canonical SMILES for 2-decylhexane-1,6-diol is CCCCCCCCCCC(CO)CCCCO.
What is the InChIKey of 2-decylhexane-1,6-diol?
The InChIKey is UBLLRKKWDWQXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-12-16(15-18)13-10-11-14-17/h16-18H,2-15H2,1H3.
What are the key properties of 2-decylhexane-1,6-diol?
2-decylhexane-1,6-diol has a molecular weight of 258.45 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylhexane-1,6-diol is sourced from PubChem (CID 141462709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).