(1-acetylcyclohexyl) 2-benzylprop-2-enoate

C18H22O3 — CID 90844042

IUPAC(1-acetylcyclohexyl) 2-benzylprop-2-enoate
SMILESC=C(Cc1ccccc1)C(=O)OC1(C(C)=O)CCCCC1
InChIInChI=1S/C18H22O3/c1-14(13-16-9-5-3-6-10-16)17(20)21-18(15(2)19)11-7-4-8-12-18/h3,5-6,9-10H,1,4,7-8,11-13H2,2H3
InChIKeyKHJZXDVBPYTBFI-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.62
Rot. Bonds5

About (1-acetylcyclohexyl) 2-benzylprop-2-enoate

(1-acetylcyclohexyl) 2-benzylprop-2-enoate (PubChem CID 90844042) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1-acetylcyclohexyl) 2-benzylprop-2-enoate.

Molecular Properties

Compound Name(1-acetylcyclohexyl) 2-benzylprop-2-enoate
PubChem CID90844042
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(1-acetylcyclohexyl) 2-benzylprop-2-enoate
SMILESC=C(Cc1ccccc1)C(=O)OC1(C(C)=O)CCCCC1
InChIInChI=1S/C18H22O3/c1-14(13-16-9-5-3-6-10-16)17(20)21-18(15(2)19)11-7-4-8-12-18/h3,5-6,9-10H,1,4,7-8,11-13H2,2H3
InChIKeyKHJZXDVBPYTBFI-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzylprop-2-enoate
CID 575761
2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate
CID 23579806
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
CID 90238430
2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
CID 175543990
methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
CID 174801501
ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
2-benzyl-N,N-dimethylprop-2-enamide
CID 67100318
2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)
CID 174947612
benzene;1-phenylpropan-2-one
CID 21430852
1-prop-2-enoxyethyl 2-benzylprop-2-enoate
CID 170169026

Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclohexyl) 2-benzylprop-2-enoate?
The IUPAC name of (1-acetylcyclohexyl) 2-benzylprop-2-enoate (CID 90844042) is (1-acetylcyclohexyl) 2-benzylprop-2-enoate.
What is the SMILES notation for (1-acetylcyclohexyl) 2-benzylprop-2-enoate?
The canonical SMILES for (1-acetylcyclohexyl) 2-benzylprop-2-enoate is C=C(Cc1ccccc1)C(=O)OC1(C(C)=O)CCCCC1.
What is the InChIKey of (1-acetylcyclohexyl) 2-benzylprop-2-enoate?
The InChIKey is KHJZXDVBPYTBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-14(13-16-9-5-3-6-10-16)17(20)21-18(15(2)19)11-7-4-8-12-18/h3,5-6,9-10H,1,4,7-8,11-13H2,2H3.
What are the key properties of (1-acetylcyclohexyl) 2-benzylprop-2-enoate?
(1-acetylcyclohexyl) 2-benzylprop-2-enoate has a molecular weight of 286.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohexyl) 2-benzylprop-2-enoate is sourced from PubChem (CID 90844042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).