3-prop-2-enylhex-5-en-2-one

C9H14O — CID 11355514

IUPAC3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(CC=C)C(C)=O
InChIInChI=1S/C9H14O/c1-4-6-9(7-5-2)8(3)10/h4-5,9H,1-2,6-7H2,3H3
InChIKeyGXEKMVNPOLENKR-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.34
Rot. Bonds5

About 3-prop-2-enylhex-5-en-2-one

3-prop-2-enylhex-5-en-2-one (PubChem CID 11355514) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-prop-2-enylhex-5-en-2-one.

Molecular Properties

Compound Name3-prop-2-enylhex-5-en-2-one
PubChem CID11355514
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-prop-2-enylhex-5-en-2-one
SMILESC=CCC(CC=C)C(C)=O
InChIInChI=1S/C9H14O/c1-4-6-9(7-5-2)8(3)10/h4-5,9H,1-2,6-7H2,3H3
InChIKeyGXEKMVNPOLENKR-UHFFFAOYSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylhex-5-en-2-one?
The IUPAC name of 3-prop-2-enylhex-5-en-2-one (CID 11355514) is 3-prop-2-enylhex-5-en-2-one.
What is the SMILES notation for 3-prop-2-enylhex-5-en-2-one?
The canonical SMILES for 3-prop-2-enylhex-5-en-2-one is C=CCC(CC=C)C(C)=O.
What is the InChIKey of 3-prop-2-enylhex-5-en-2-one?
The InChIKey is GXEKMVNPOLENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-9(7-5-2)8(3)10/h4-5,9H,1-2,6-7H2,3H3.
What are the key properties of 3-prop-2-enylhex-5-en-2-one?
3-prop-2-enylhex-5-en-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylhex-5-en-2-one is sourced from PubChem (CID 11355514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).