[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate

C25H32O5 — CID 14589390

IUPAC[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate
SMILESC=C(C=O)C1CCC(C)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
InChIInChI=1S/C25H32O5/c1-6-7-8-9-20-13-23(29-18(4)27)25(24(14-20)30-19(5)28)22-12-16(2)10-11-21(22)17(3)15-26/h12-15,21-22H,3,6-11H2,1-2,4-5H3
InChIKeyXRIRENJXKFSNMW-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.46
Rot. Bonds9

About [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate

[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate (PubChem CID 14589390) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate
PubChem CID14589390
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate
SMILESC=C(C=O)C1CCC(C)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
InChIInChI=1S/C25H32O5/c1-6-7-8-9-20-13-23(29-18(4)27)25(24(14-20)30-19(5)28)22-12-16(2)10-11-21(22)17(3)15-26/h12-15,21-22H,3,6-11H2,1-2,4-5H3
InChIKeyXRIRENJXKFSNMW-UHFFFAOYSA-N
XLogP5.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate 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

[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
CID 146666345
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-acetyloxy-2-[(6R)-3-formyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 11486742
trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
CID 76691111
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate
CID 177114646
[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
CID 155748620
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate?
The IUPAC name of [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate (CID 14589390) is [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate is C=C(C=O)C1CCC(C)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate?
The InChIKey is XRIRENJXKFSNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-6-7-8-9-20-13-23(29-18(4)27)25(24(14-20)30-19(5)28)22-12-16(2)10-11-21(22)17(3)15-26/h12-15,21-22H,3,6-11H2,1-2,4-5H3.
What are the key properties of [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate?
[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate has a molecular weight of 412.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate is sourced from PubChem (CID 14589390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).