1-(3-chlorophenyl)-4-ethylhex-3-en-2-one

C14H17ClO — CID 103458839

IUPAC1-(3-chlorophenyl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1cccc(Cl)c1)CC
InChIInChI=1S/C14H17ClO/c1-3-11(4-2)9-14(16)10-12-6-5-7-13(15)8-12/h5-9H,3-4,10H2,1-2H3
InChIKeyRFAQEVYVRYNJQN-UHFFFAOYSA-N
MW236.74 g/mol
LogP4.20
Rot. Bonds5

About 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one

1-(3-chlorophenyl)-4-ethylhex-3-en-2-one (PubChem CID 103458839) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-ethylhex-3-en-2-one
PubChem CID103458839
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name1-(3-chlorophenyl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1cccc(Cl)c1)CC
InChIInChI=1S/C14H17ClO/c1-3-11(4-2)9-14(16)10-12-6-5-7-13(15)8-12/h5-9H,3-4,10H2,1-2H3
InChIKeyRFAQEVYVRYNJQN-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-chlorophenyl)pent-3-en-2-one
CID 103453403
(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione
CID 11379072
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid
CID 82083749
2-(3-chlorophenyl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 62505484
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
4-amino-1-(3-chlorophenyl)hexan-2-one
CID 116609053
3-amino-1-(3-chlorophenyl)-3-methylpentan-2-one
CID 116590344
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565791

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one (CID 103458839) is 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one is CCC(=CC(=O)Cc1cccc(Cl)c1)CC.
What is the InChIKey of 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one?
The InChIKey is RFAQEVYVRYNJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO/c1-3-11(4-2)9-14(16)10-12-6-5-7-13(15)8-12/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one?
1-(3-chlorophenyl)-4-ethylhex-3-en-2-one has a molecular weight of 236.74 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-ethylhex-3-en-2-one is sourced from PubChem (CID 103458839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).