2-(4-methylpentyl)propane-1,3-diol

C9H20O2 — CID 83169762

IUPAC2-(4-methylpentyl)propane-1,3-diol
SMILESCC(C)CCCC(CO)CO
InChIInChI=1S/C9H20O2/c1-8(2)4-3-5-9(6-10)7-11/h8-11H,3-7H2,1-2H3
InChIKeyLGKUXRYCRSZBIC-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds6

About 2-(4-methylpentyl)propane-1,3-diol

2-(4-methylpentyl)propane-1,3-diol (PubChem CID 83169762) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2-(4-methylpentyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-methylpentyl)propane-1,3-diol
PubChem CID83169762
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2-(4-methylpentyl)propane-1,3-diol
SMILESCC(C)CCCC(CO)CO
InChIInChI=1S/C9H20O2/c1-8(2)4-3-5-9(6-10)7-11/h8-11H,3-7H2,1-2H3
InChIKeyLGKUXRYCRSZBIC-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decan-1-ol
CID 101391197
15-methyl-3-[12-methyl-4-[8-methyl-4-(4-methylpentyl)nonyl]-8-(4-methylpentyl)tridecyl]-7-[8-methyl-4-(4-methylpentyl)nonyl]-11-(4-methylpentyl)hexadecan-1-ol
CID 139255014
5,9,13,17-tetramethyl-2-(3,7,11,15-tetramethylhexadecyl)octadecan-1-ol
CID 123449915
CID 172712223
CID 172712223
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
(2S)-6-methyl-2-propan-2-ylheptan-1-ol
CID 167319814
2-[4-(methylamino)butyl]propane-1,3-diol
CID 59502430
(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione
CID 153306673
2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol
CID 134417180
2-pentadecylpropane-1,3-diol
CID 91351654
3,7-dimethyloctan-1-ol
CID 7792
2-(2-methylpropyl)heptan-1-ol
CID 66058548

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentyl)propane-1,3-diol?
The IUPAC name of 2-(4-methylpentyl)propane-1,3-diol (CID 83169762) is 2-(4-methylpentyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-methylpentyl)propane-1,3-diol?
The canonical SMILES for 2-(4-methylpentyl)propane-1,3-diol is CC(C)CCCC(CO)CO.
What is the InChIKey of 2-(4-methylpentyl)propane-1,3-diol?
The InChIKey is LGKUXRYCRSZBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-8(2)4-3-5-9(6-10)7-11/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-(4-methylpentyl)propane-1,3-diol?
2-(4-methylpentyl)propane-1,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentyl)propane-1,3-diol is sourced from PubChem (CID 83169762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).