3-methyloctane-1,4-diol

C9H20O2 — CID 13203170

IUPAC3-methyloctane-1,4-diol
SMILESCCCCC(O)C(C)CCO
InChIInChI=1S/C9H20O2/c1-3-4-5-9(11)8(2)6-7-10/h8-11H,3-7H2,1-2H3
InChIKeySXZWQCXQDXILPM-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.56
Rot. Bonds6

About 3-methyloctane-1,4-diol

3-methyloctane-1,4-diol (PubChem CID 13203170) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-methyloctane-1,4-diol.

Molecular Properties

Compound Name3-methyloctane-1,4-diol
PubChem CID13203170
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name3-methyloctane-1,4-diol
SMILESCCCCC(O)C(C)CCO
InChIInChI=1S/C9H20O2/c1-3-4-5-9(11)8(2)6-7-10/h8-11H,3-7H2,1-2H3
InChIKeySXZWQCXQDXILPM-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyloctane-1,4-diol?
The IUPAC name of 3-methyloctane-1,4-diol (CID 13203170) is 3-methyloctane-1,4-diol.
What is the SMILES notation for 3-methyloctane-1,4-diol?
The canonical SMILES for 3-methyloctane-1,4-diol is CCCCC(O)C(C)CCO.
What is the InChIKey of 3-methyloctane-1,4-diol?
The InChIKey is SXZWQCXQDXILPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-3-4-5-9(11)8(2)6-7-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-methyloctane-1,4-diol?
3-methyloctane-1,4-diol has a molecular weight of 160.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctane-1,4-diol is sourced from PubChem (CID 13203170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).