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

C13H28O2 — CID 165147923

IUPAC2-(3-methylbutyl)-2-pentylpropane-1,3-diol
SMILESCCCCCC(CO)(CO)CCC(C)C
InChIInChI=1S/C13H28O2/c1-4-5-6-8-13(10-14,11-15)9-7-12(2)3/h12,14-15H,4-11H2,1-3H3
InChIKeyCNZBLSXFGHIIKC-UHFFFAOYSA-N
MW216.36 g/mol
LogP2.97
Rot. Bonds9

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

2-(3-methylbutyl)-2-pentylpropane-1,3-diol (PubChem CID 165147923) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2-(3-methylbutyl)-2-pentylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3-methylbutyl)-2-pentylpropane-1,3-diol
PubChem CID165147923
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2-(3-methylbutyl)-2-pentylpropane-1,3-diol
SMILESCCCCCC(CO)(CO)CCC(C)C
InChIInChI=1S/C13H28O2/c1-4-5-6-8-13(10-14,11-15)9-7-12(2)3/h12,14-15H,4-11H2,1-3H3
InChIKeyCNZBLSXFGHIIKC-UHFFFAOYSA-N
XLogP2.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 52.97
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-pentyl-2-propylpropane-1,3-diol
CID 18188395
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
6-butyl-2,10-dimethyl-6-(4-methylpentyl)undecane
CID 157290295
6,6-dibutyl-2-methyldecane
CID 150480915
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
2-decyl-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 87965517
5-fluoro-2-methyldecan-5-ol
CID 139754865
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
3,3-dioctadecylpentane-1,5-diol
CID 59698466
2-(aminomethyl)-2-tetradecylpropane-1,3-diol
CID 139977748

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-2-pentylpropane-1,3-diol?
The IUPAC name of 2-(3-methylbutyl)-2-pentylpropane-1,3-diol (CID 165147923) is 2-(3-methylbutyl)-2-pentylpropane-1,3-diol.
What is the SMILES notation for 2-(3-methylbutyl)-2-pentylpropane-1,3-diol?
The canonical SMILES for 2-(3-methylbutyl)-2-pentylpropane-1,3-diol is CCCCCC(CO)(CO)CCC(C)C.
What is the InChIKey of 2-(3-methylbutyl)-2-pentylpropane-1,3-diol?
The InChIKey is CNZBLSXFGHIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-4-5-6-8-13(10-14,11-15)9-7-12(2)3/h12,14-15H,4-11H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-2-pentylpropane-1,3-diol?
2-(3-methylbutyl)-2-pentylpropane-1,3-diol has a molecular weight of 216.36 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-2-pentylpropane-1,3-diol is sourced from PubChem (CID 165147923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).