2-(3-methylbutyl)pentane-1,3-diol

C10H22O2 — CID 118683306

IUPAC2-(3-methylbutyl)pentane-1,3-diol
SMILESCCC(O)C(CO)CCC(C)C
InChIInChI=1S/C10H22O2/c1-4-10(12)9(7-11)6-5-8(2)3/h8-12H,4-7H2,1-3H3
InChIKeyKTPQJOMJKFCXOE-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.80
Rot. Bonds6

About 2-(3-methylbutyl)pentane-1,3-diol

2-(3-methylbutyl)pentane-1,3-diol (PubChem CID 118683306) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 2-(3-methylbutyl)pentane-1,3-diol.

Molecular Properties

Compound Name2-(3-methylbutyl)pentane-1,3-diol
PubChem CID118683306
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name2-(3-methylbutyl)pentane-1,3-diol
SMILESCCC(O)C(CO)CCC(C)C
InChIInChI=1S/C10H22O2/c1-4-10(12)9(7-11)6-5-8(2)3/h8-12H,4-7H2,1-3H3
InChIKeyKTPQJOMJKFCXOE-UHFFFAOYSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3-methylbutyl)pentane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-1,3-Hexanediol
CID 7211
3,7-Dimethyl-1,7-octanediol
CID 249494
2,6,8-Trimethyl-4-nonanol
CID 61056
4-Isopropylcyclohexanol
CID 20739
7-Ethyl-2-methyl-4-undecanol
CID 97948
3-Octanol, 6-ethyl-
CID 140601
5-Ethyl-2-nonanol
CID 7634
3,7-Dimethyl-7-methoxyoctan-2-ol
CID 162053
Phytantriol
CID 3018525
3-Methyl-2-heptanol
CID 35784
2-Methyloctan-3-ol
CID 98464
3,9-Diethyl-6-tridecanol
CID 225882

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)pentane-1,3-diol?
The IUPAC name of 2-(3-methylbutyl)pentane-1,3-diol (CID 118683306) is 2-(3-methylbutyl)pentane-1,3-diol.
What is the SMILES notation for 2-(3-methylbutyl)pentane-1,3-diol?
The canonical SMILES for 2-(3-methylbutyl)pentane-1,3-diol is CCC(O)C(CO)CCC(C)C.
What is the InChIKey of 2-(3-methylbutyl)pentane-1,3-diol?
The InChIKey is KTPQJOMJKFCXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-4-10(12)9(7-11)6-5-8(2)3/h8-12H,4-7H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)pentane-1,3-diol?
2-(3-methylbutyl)pentane-1,3-diol has a molecular weight of 174.28 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)pentane-1,3-diol is sourced from PubChem (CID 118683306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).