2-hexyldecane-1,3-diol

C16H34O2 — CID 57003805

IUPAC2-hexyldecane-1,3-diol
SMILESCCCCCCCC(O)C(CO)CCCCCC
InChIInChI=1S/C16H34O2/c1-3-5-7-9-11-13-16(18)15(14-17)12-10-8-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyRLRJURCAZPJTBW-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.29
Rot. Bonds13

About 2-hexyldecane-1,3-diol

2-hexyldecane-1,3-diol (PubChem CID 57003805) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-hexyldecane-1,3-diol.

Molecular Properties

Compound Name2-hexyldecane-1,3-diol
PubChem CID57003805
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name2-hexyldecane-1,3-diol
SMILESCCCCCCCC(O)C(CO)CCCCCC
InChIInChI=1S/C16H34O2/c1-3-5-7-9-11-13-16(18)15(14-17)12-10-8-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyRLRJURCAZPJTBW-UHFFFAOYSA-N
XLogP4.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
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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Frequently Asked Questions

What is the IUPAC name of 2-hexyldecane-1,3-diol?
The IUPAC name of 2-hexyldecane-1,3-diol (CID 57003805) is 2-hexyldecane-1,3-diol.
What is the SMILES notation for 2-hexyldecane-1,3-diol?
The canonical SMILES for 2-hexyldecane-1,3-diol is CCCCCCCC(O)C(CO)CCCCCC.
What is the InChIKey of 2-hexyldecane-1,3-diol?
The InChIKey is RLRJURCAZPJTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-3-5-7-9-11-13-16(18)15(14-17)12-10-8-6-4-2/h15-18H,3-14H2,1-2H3.
What are the key properties of 2-hexyldecane-1,3-diol?
2-hexyldecane-1,3-diol has a molecular weight of 258.45 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecane-1,3-diol is sourced from PubChem (CID 57003805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).