2-methyl-2-pentylpropane-1,1,3-triol

C9H20O3 — CID 19814201

IUPAC2-methyl-2-pentylpropane-1,1,3-triol
SMILESCCCCCC(C)(CO)C(O)O
InChIInChI=1S/C9H20O3/c1-3-4-5-6-9(2,7-10)8(11)12/h8,10-12H,3-7H2,1-2H3
InChIKeyDESUSWPKPZWJHH-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.88
Rot. Bonds6

About 2-methyl-2-pentylpropane-1,1,3-triol

2-methyl-2-pentylpropane-1,1,3-triol (PubChem CID 19814201) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-methyl-2-pentylpropane-1,1,3-triol.

Molecular Properties

Compound Name2-methyl-2-pentylpropane-1,1,3-triol
PubChem CID19814201
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2-methyl-2-pentylpropane-1,1,3-triol
SMILESCCCCCC(C)(CO)C(O)O
InChIInChI=1S/C9H20O3/c1-3-4-5-6-9(2,7-10)8(11)12/h8,10-12H,3-7H2,1-2H3
InChIKeyDESUSWPKPZWJHH-UHFFFAOYSA-N
XLogP0.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2-methylpentane-1,3-diol
CID 14742514
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CID 86611073
3-methyl-3-propyloctan-2-ol
CID 20501793
6-methyl-6-propan-2-ylundecane
CID 87930599
2,2-diethyloctane-1,1-diol
CID 18324063
2-methyl-2-octyltridecan-1-ol
CID 138517447
2-dodecyl-2-methylhexadecan-1-ol
CID 138503707
2,2-dimethyldecan-1-ol
CID 520069
2-methyl-2-pentylnonan-1-ol
CID 138503898
2-chloro-2-methyldecane-1,1-diol
CID 88640854
2,2-dimethylpentadecane-1,8-diol
CID 59660181
3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol
CID 57003108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pentylpropane-1,1,3-triol?
The IUPAC name of 2-methyl-2-pentylpropane-1,1,3-triol (CID 19814201) is 2-methyl-2-pentylpropane-1,1,3-triol.
What is the SMILES notation for 2-methyl-2-pentylpropane-1,1,3-triol?
The canonical SMILES for 2-methyl-2-pentylpropane-1,1,3-triol is CCCCCC(C)(CO)C(O)O.
What is the InChIKey of 2-methyl-2-pentylpropane-1,1,3-triol?
The InChIKey is DESUSWPKPZWJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-3-4-5-6-9(2,7-10)8(11)12/h8,10-12H,3-7H2,1-2H3.
What are the key properties of 2-methyl-2-pentylpropane-1,1,3-triol?
2-methyl-2-pentylpropane-1,1,3-triol has a molecular weight of 176.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pentylpropane-1,1,3-triol is sourced from PubChem (CID 19814201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).