2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate

C18H22O2 — CID 150394409

IUPAC2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC1(C)C=CC=CC1CC(=O)OCCc1ccccc1
InChIInChI=1S/C18H22O2/c1-18(2)12-7-6-10-16(18)14-17(19)20-13-11-15-8-4-3-5-9-15/h3-10,12,16H,11,13-14H2,1-2H3
InChIKeyHCJWFHKFYFAOSH-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.93
Rot. Bonds5

About 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate

2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 150394409) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Name2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID150394409
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC1(C)C=CC=CC1CC(=O)OCCc1ccccc1
InChIInChI=1S/C18H22O2/c1-18(2)12-7-6-10-16(18)14-17(19)20-13-11-15-8-4-3-5-9-15/h3-10,12,16H,11,13-14H2,1-2H3
InChIKeyHCJWFHKFYFAOSH-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 174791962
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CID 78885647
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
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CID 162059275
1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
CID 162060418

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate (CID 150394409) is 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate is CC1(C)C=CC=CC1CC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is HCJWFHKFYFAOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-18(2)12-7-6-10-16(18)14-17(19)20-13-11-15-8-4-3-5-9-15/h3-10,12,16H,11,13-14H2,1-2H3.
What are the key properties of 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate?
2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 270.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 150394409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).