hex-3-en-2-one;styrene

C14H18O — CID 159171709

IUPAChex-3-en-2-one;styrene
SMILESC=Cc1ccccc1.CCC=CC(C)=O
InChIInChI=1S/C8H8.C6H10O/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7/h2-7H,1H2;4-5H,3H2,1-2H3
InChIKeyKLTQFBNVCBJDCM-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.87
Rot. Bonds3

About hex-3-en-2-one;styrene

hex-3-en-2-one;styrene (PubChem CID 159171709) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is hex-3-en-2-one;styrene.

Molecular Properties

Compound Namehex-3-en-2-one;styrene
PubChem CID159171709
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Namehex-3-en-2-one;styrene
SMILESC=Cc1ccccc1.CCC=CC(C)=O
InChIInChI=1S/C8H8.C6H10O/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7/h2-7H,1H2;4-5H,3H2,1-2H3
InChIKeyKLTQFBNVCBJDCM-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hex-3-en-2-one;styrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;styrene;triethyl(methyl)azanium
CID 174590917
butane;2-methylbuta-1,3-diene;styrene
CID 161435264
1-(4-ethenylphenyl)pent-2-en-1-one
CID 173330480
buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
CID 87554778
(Z)-but-2-enedioic acid;styrene
CID 67731875
formaldehyde;molybdenum;styrene
CID 173281730
1-phenylethanone;styrene
CID 19811140
chloroform;propan-2-one;styrene
CID 70453221
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
2-methylbuta-1,3-diene;styrene;hydrate
CID 87249473
2-methylpent-2-eneperoxoic acid;styrene
CID 174709413
prop-2-enoic acid;styrene
CID 160851252

Frequently Asked Questions

What is the IUPAC name of hex-3-en-2-one;styrene?
The IUPAC name of hex-3-en-2-one;styrene (CID 159171709) is hex-3-en-2-one;styrene.
What is the SMILES notation for hex-3-en-2-one;styrene?
The canonical SMILES for hex-3-en-2-one;styrene is C=Cc1ccccc1.CCC=CC(C)=O.
What is the InChIKey of hex-3-en-2-one;styrene?
The InChIKey is KLTQFBNVCBJDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H10O/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7/h2-7H,1H2;4-5H,3H2,1-2H3.
What are the key properties of hex-3-en-2-one;styrene?
hex-3-en-2-one;styrene has a molecular weight of 202.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-en-2-one;styrene is sourced from PubChem (CID 159171709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).