2-propylprop-1-ene-1,1,3-triol

C6H12O3 — CID 172738062

IUPAC2-propylprop-1-ene-1,1,3-triol
SMILESCCCC(CO)=C(O)O
InChIInChI=1S/C6H12O3/c1-2-3-5(4-7)6(8)9/h7-9H,2-4H2,1H3
InChIKeyISELVLKPWCLOAN-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.11
Rot. Bonds3

About 2-propylprop-1-ene-1,1,3-triol

2-propylprop-1-ene-1,1,3-triol (PubChem CID 172738062) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-propylprop-1-ene-1,1,3-triol.

Molecular Properties

Compound Name2-propylprop-1-ene-1,1,3-triol
PubChem CID172738062
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2-propylprop-1-ene-1,1,3-triol
SMILESCCCC(CO)=C(O)O
InChIInChI=1S/C6H12O3/c1-2-3-5(4-7)6(8)9/h7-9H,2-4H2,1H3
InChIKeyISELVLKPWCLOAN-UHFFFAOYSA-N
XLogP1.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 167540478
3,4-diethylhept-3-ene;ethane
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CID 122583484
3-(diaminomethylidene)hexan-1-ol
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(E)-3-propyloct-2-en-2-ol
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butane;3-hydroxypropanoic acid
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butanoic acid;1-hydroxybutan-2-one
CID 175252821
butane;butanedioic acid
CID 158477539
(2Z,4E,6Z)-3-ethyl-4-methyl-2-propylnona-2,4,6,8-tetraen-1-ol
CID 157029052
butanoic acid;3-hydroxypropanoic acid
CID 87339228
2-[bis(2-hydroxyethyl)amino]ethanol;butanoic acid
CID 13094119
2-hydroxy-3-propylhept-2-enoic acid
CID 173086337

Frequently Asked Questions

What is the IUPAC name of 2-propylprop-1-ene-1,1,3-triol?
The IUPAC name of 2-propylprop-1-ene-1,1,3-triol (CID 172738062) is 2-propylprop-1-ene-1,1,3-triol.
What is the SMILES notation for 2-propylprop-1-ene-1,1,3-triol?
The canonical SMILES for 2-propylprop-1-ene-1,1,3-triol is CCCC(CO)=C(O)O.
What is the InChIKey of 2-propylprop-1-ene-1,1,3-triol?
The InChIKey is ISELVLKPWCLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-3-5(4-7)6(8)9/h7-9H,2-4H2,1H3.
What are the key properties of 2-propylprop-1-ene-1,1,3-triol?
2-propylprop-1-ene-1,1,3-triol has a molecular weight of 132.16 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylprop-1-ene-1,1,3-triol is sourced from PubChem (CID 172738062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).