benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde

C25H30O3 — CID 175023077

IUPACbenzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde
SMILESCC1=CC(C)C(CC=O)CC1.O=C(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H14O2.C10H16O/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14;1-8-3-4-10(5-6-11)9(2)7-8/h1-10H,11-12H2;6-7,9-10H,3-5H2,1-2H3
InChIKeyYUAHXPDIBUXEJX-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.54
Rot. Bonds6

About benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde

benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde (PubChem CID 175023077) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde.

Molecular Properties

Compound Namebenzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde
PubChem CID175023077
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Namebenzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde
SMILESCC1=CC(C)C(CC=O)CC1.O=C(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H14O2.C10H16O/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14;1-8-3-4-10(5-6-11)9(2)7-8/h1-10H,11-12H2;6-7,9-10H,3-5H2,1-2H3
InChIKeyYUAHXPDIBUXEJX-UHFFFAOYSA-N
XLogP5.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 2-phenylacetate
CID 70225108
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
benzyl 2-(4-acetylphenyl)acetate
CID 121231799
benzyl 2-[(3S)-3-hydroxycyclopenten-1-yl]acetate
CID 141134646
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
ethyl 2-phenylacetate
CID 7590
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde
CID 150569114
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
ethyl 2-phenylacetate;hydrate
CID 141257001
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819

Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde?
The IUPAC name of benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde (CID 175023077) is benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde.
What is the SMILES notation for benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde?
The canonical SMILES for benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde is CC1=CC(C)C(CC=O)CC1.O=C(Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde?
The InChIKey is YUAHXPDIBUXEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C10H16O/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14;1-8-3-4-10(5-6-11)9(2)7-8/h1-10H,11-12H2;6-7,9-10H,3-5H2,1-2H3.
What are the key properties of benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde?
benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde has a molecular weight of 378.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde is sourced from PubChem (CID 175023077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).