[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate

C25H36O4 — CID 57434804

IUPAC[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c(C2C=CCCC2)c(OC(C)=O)c1
InChIInChI=1S/C25H36O4/c1-6-7-8-12-15-25(4,5)21-16-22(28-18(2)26)24(20-13-10-9-11-14-20)23(17-21)29-19(3)27/h10,13,16-17,20H,6-9,11-12,14-15H2,1-5H3
InChIKeyJJQVOPKWOPOHIF-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.61
Rot. Bonds9

About [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate

[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate (PubChem CID 57434804) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate
PubChem CID57434804
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c(C2C=CCCC2)c(OC(C)=O)c1
InChIInChI=1S/C25H36O4/c1-6-7-8-12-15-25(4,5)21-16-22(28-18(2)26)24(20-13-10-9-11-14-20)23(17-21)29-19(3)27/h10,13,16-17,20H,6-9,11-12,14-15H2,1-5H3
InChIKeyJJQVOPKWOPOHIF-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate
CID 70374826
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
CID 155461245
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
(2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate
CID 164930068
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane
CID 156733801
N-cyclohexyl-2,6-dihydroxy-4-(2-methyloctan-2-yl)benzamide
CID 164538930
3-ethoxy-2-[3-(fluoromethyl)cyclohex-2-en-1-yl]-5-(2-methyloctan-2-yl)phenol
CID 146508229

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate?
The IUPAC name of [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate (CID 57434804) is [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate?
The canonical SMILES for [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate is CCCCCCC(C)(C)c1cc(OC(C)=O)c(C2C=CCCC2)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate?
The InChIKey is JJQVOPKWOPOHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-7-8-12-15-25(4,5)21-16-22(28-18(2)26)24(20-13-10-9-11-14-20)23(17-21)29-19(3)27/h10,13,16-17,20H,6-9,11-12,14-15H2,1-5H3.
What are the key properties of [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate?
[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate has a molecular weight of 400.56 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate is sourced from PubChem (CID 57434804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).