[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate

C19H24O2 — CID 14992011

IUPAC[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate
SMILESCCc1cc(OC(C)=O)cc(C2=C(C)C=CCC2(C)C)c1
InChIInChI=1S/C19H24O2/c1-6-15-10-16(12-17(11-15)21-14(3)20)18-13(2)8-7-9-19(18,4)5/h7-8,10-12H,6,9H2,1-5H3
InChIKeyGXNXDZWGIGSTEE-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.93
Rot. Bonds3

About [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate

[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate (PubChem CID 14992011) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate
PubChem CID14992011
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate
SMILESCCc1cc(OC(C)=O)cc(C2=C(C)C=CCC2(C)C)c1
InChIInChI=1S/C19H24O2/c1-6-15-10-16(12-17(11-15)21-14(3)20)18-13(2)8-7-9-19(18,4)5/h7-8,10-12H,6,9H2,1-5H3
InChIKeyGXNXDZWGIGSTEE-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate?
The IUPAC name of [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate (CID 14992011) is [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate.
What is the SMILES notation for [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate?
The canonical SMILES for [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate is CCc1cc(OC(C)=O)cc(C2=C(C)C=CCC2(C)C)c1.
What is the InChIKey of [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate?
The InChIKey is GXNXDZWGIGSTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-6-15-10-16(12-17(11-15)21-14(3)20)18-13(2)8-7-9-19(18,4)5/h7-8,10-12H,6,9H2,1-5H3.
What are the key properties of [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate?
[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate has a molecular weight of 284.40 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate is sourced from PubChem (CID 14992011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).