hexyl 2-methyl-3-phenylprop-2-enoate

C16H22O2 — CID 174586254

IUPAChexyl 2-methyl-3-phenylprop-2-enoate
SMILESCCCCCCOC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-9-12-18-16(17)14(2)13-15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3
InChIKeyLRFFNQHSITYUJN-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.21
Rot. Bonds7

About hexyl 2-methyl-3-phenylprop-2-enoate

hexyl 2-methyl-3-phenylprop-2-enoate (PubChem CID 174586254) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is hexyl 2-methyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Namehexyl 2-methyl-3-phenylprop-2-enoate
PubChem CID174586254
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namehexyl 2-methyl-3-phenylprop-2-enoate
SMILESCCCCCCOC(=O)C(C)=Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-9-12-18-16(17)14(2)13-15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3
InChIKeyLRFFNQHSITYUJN-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexyl 2-methyl-3-phenylprop-2-enoate 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

pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505759
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
undecyl (E)-2-methylbut-2-enoate
CID 91701896
octan-3-yl 2-methyl-3-phenylprop-2-enoate
CID 141377253
[4-(2-methyl-3-phenylprop-2-enoyl)peroxycarbonylphenyl] 4-decoxybenzoate
CID 56639344
3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid
CID 90793570

Frequently Asked Questions

What is the IUPAC name of hexyl 2-methyl-3-phenylprop-2-enoate?
The IUPAC name of hexyl 2-methyl-3-phenylprop-2-enoate (CID 174586254) is hexyl 2-methyl-3-phenylprop-2-enoate.
What is the SMILES notation for hexyl 2-methyl-3-phenylprop-2-enoate?
The canonical SMILES for hexyl 2-methyl-3-phenylprop-2-enoate is CCCCCCOC(=O)C(C)=Cc1ccccc1.
What is the InChIKey of hexyl 2-methyl-3-phenylprop-2-enoate?
The InChIKey is LRFFNQHSITYUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-5-9-12-18-16(17)14(2)13-15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3.
What are the key properties of hexyl 2-methyl-3-phenylprop-2-enoate?
hexyl 2-methyl-3-phenylprop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methyl-3-phenylprop-2-enoate is sourced from PubChem (CID 174586254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).