3-hydroxy-3-propylhexa-4,5-dien-2-one

C9H14O2 — CID 101114670

IUPAC3-hydroxy-3-propylhexa-4,5-dien-2-one
SMILESC=C=CC(O)(CCC)C(C)=O
InChIInChI=1S/C9H14O2/c1-4-6-9(11,7-5-2)8(3)10/h6,11H,1,5,7H2,2-3H3
InChIKeyHUUQKNGMXGYRMJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.45
Rot. Bonds4

About 3-hydroxy-3-propylhexa-4,5-dien-2-one

3-hydroxy-3-propylhexa-4,5-dien-2-one (PubChem CID 101114670) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-hydroxy-3-propylhexa-4,5-dien-2-one.

Molecular Properties

Compound Name3-hydroxy-3-propylhexa-4,5-dien-2-one
PubChem CID101114670
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-hydroxy-3-propylhexa-4,5-dien-2-one
SMILESC=C=CC(O)(CCC)C(C)=O
InChIInChI=1S/C9H14O2/c1-4-6-9(11,7-5-2)8(3)10/h6,11H,1,5,7H2,2-3H3
InChIKeyHUUQKNGMXGYRMJ-UHFFFAOYSA-N
XLogP1.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-propylhexa-4,5-dien-2-one?
The IUPAC name of 3-hydroxy-3-propylhexa-4,5-dien-2-one (CID 101114670) is 3-hydroxy-3-propylhexa-4,5-dien-2-one.
What is the SMILES notation for 3-hydroxy-3-propylhexa-4,5-dien-2-one?
The canonical SMILES for 3-hydroxy-3-propylhexa-4,5-dien-2-one is C=C=CC(O)(CCC)C(C)=O.
What is the InChIKey of 3-hydroxy-3-propylhexa-4,5-dien-2-one?
The InChIKey is HUUQKNGMXGYRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-9(11,7-5-2)8(3)10/h6,11H,1,5,7H2,2-3H3.
What are the key properties of 3-hydroxy-3-propylhexa-4,5-dien-2-one?
3-hydroxy-3-propylhexa-4,5-dien-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-propylhexa-4,5-dien-2-one is sourced from PubChem (CID 101114670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).