[1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate

C25H30O5 — CID 90788609

IUPAC[1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate
SMILESCCC1C(c2ccc(OCc3ccccc3)cc2)CCCC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C25H30O5/c1-4-24-23(11-8-16-25(24,29-18(2)26)30-19(3)27)21-12-14-22(15-13-21)28-17-20-9-6-5-7-10-20/h5-7,9-10,12-15,23-24H,4,8,11,16-17H2,1-3H3
InChIKeyFZUOVZAWHQKKCW-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.38
Rot. Bonds7

About [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate

[1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate (PubChem CID 90788609) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate
PubChem CID90788609
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name[1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate
SMILESCCC1C(c2ccc(OCc3ccccc3)cc2)CCCC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C25H30O5/c1-4-24-23(11-8-16-25(24,29-18(2)26)30-19(3)27)21-12-14-22(15-13-21)28-17-20-9-6-5-7-10-20/h5-7,9-10,12-15,23-24H,4,8,11,16-17H2,1-3H3
InChIKeyFZUOVZAWHQKKCW-UHFFFAOYSA-N
XLogP5.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate
CID 10641738
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
[2-(4-phenylmethoxyphenyl)cyclopropyl] butanoate
CID 174231833
N-methyl-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 56787945
2-[1-hydroxy-2-(4-phenylmethoxyphenyl)cyclohexyl]acetic acid
CID 91366946
cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 86595093
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
1-[4-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 166287114
1-[(1S,2R)-2-bromocyclopropyl]-4-phenylmethoxybenzene
CID 130539986
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate?
The IUPAC name of [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate (CID 90788609) is [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate.
What is the SMILES notation for [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate?
The canonical SMILES for [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate is CCC1C(c2ccc(OCc3ccccc3)cc2)CCCC1(OC(C)=O)OC(C)=O.
What is the InChIKey of [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate?
The InChIKey is FZUOVZAWHQKKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-4-24-23(11-8-16-25(24,29-18(2)26)30-19(3)27)21-12-14-22(15-13-21)28-17-20-9-6-5-7-10-20/h5-7,9-10,12-15,23-24H,4,8,11,16-17H2,1-3H3.
What are the key properties of [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate?
[1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate has a molecular weight of 410.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate is sourced from PubChem (CID 90788609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).