2-prop-2-enylidenebutane-1,3-diol

C7H12O2 — CID 175263998

IUPAC2-prop-2-enylidenebutane-1,3-diol
SMILESC=CC=C(CO)C(C)O
InChIInChI=1S/C7H12O2/c1-3-4-7(5-8)6(2)9/h3-4,6,8-9H,1,5H2,2H3
InChIKeyHQHRNKOKCHGMMS-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.47
Rot. Bonds3

About 2-prop-2-enylidenebutane-1,3-diol

2-prop-2-enylidenebutane-1,3-diol (PubChem CID 175263998) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-prop-2-enylidenebutane-1,3-diol.

Molecular Properties

Compound Name2-prop-2-enylidenebutane-1,3-diol
PubChem CID175263998
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-prop-2-enylidenebutane-1,3-diol
SMILESC=CC=C(CO)C(C)O
InChIInChI=1S/C7H12O2/c1-3-4-7(5-8)6(2)9/h3-4,6,8-9H,1,5H2,2H3
InChIKeyHQHRNKOKCHGMMS-UHFFFAOYSA-N
XLogP0.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylidenebutane-1,3-diol?
The IUPAC name of 2-prop-2-enylidenebutane-1,3-diol (CID 175263998) is 2-prop-2-enylidenebutane-1,3-diol.
What is the SMILES notation for 2-prop-2-enylidenebutane-1,3-diol?
The canonical SMILES for 2-prop-2-enylidenebutane-1,3-diol is C=CC=C(CO)C(C)O.
What is the InChIKey of 2-prop-2-enylidenebutane-1,3-diol?
The InChIKey is HQHRNKOKCHGMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-7(5-8)6(2)9/h3-4,6,8-9H,1,5H2,2H3.
What are the key properties of 2-prop-2-enylidenebutane-1,3-diol?
2-prop-2-enylidenebutane-1,3-diol has a molecular weight of 128.17 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylidenebutane-1,3-diol is sourced from PubChem (CID 175263998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).