(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate

C28H36O7 — CID 67858166

IUPAC(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate
SMILESCOCCOCC(CC1(C(=O)OC2(C(C)=O)C=CC=CC2)CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H36O7/c1-22(29)28(15-7-4-8-16-28)35-26(31)27(13-9-10-14-27)19-24(21-33-18-17-32-2)25(30)34-20-23-11-5-3-6-12-23/h3-8,11-12,15,24H,9-10,13-14,16-21H2,1-2H3
InChIKeyMPZROQLXKMYWES-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.35
Rot. Bonds13

About (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate

(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate (PubChem CID 67858166) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate
PubChem CID67858166
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate
SMILESCOCCOCC(CC1(C(=O)OC2(C(C)=O)C=CC=CC2)CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H36O7/c1-22(29)28(15-7-4-8-16-28)35-26(31)27(13-9-10-14-27)19-24(21-33-18-17-32-2)25(30)34-20-23-11-5-3-6-12-23/h3-8,11-12,15,24H,9-10,13-14,16-21H2,1-2H3
InChIKeyMPZROQLXKMYWES-UHFFFAOYSA-N
XLogP4.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate
CID 67858089
(2R)-2-[[1-[[(2S)-3-ethoxy-3-oxo-2-phenylmethoxypropyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 18659104
(2R)-2-[(1-phenylmethoxycarbonylcyclopentyl)methyl]pentanoic acid
CID 59892210
benzyl (2R)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394033
benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394034
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate
CID 70327464
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-phenylmethoxypropan-1-amine
CID 118110417
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841

Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate?
The IUPAC name of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate (CID 67858166) is (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate.
What is the SMILES notation for (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate?
The canonical SMILES for (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate is COCCOCC(CC1(C(=O)OC2(C(C)=O)C=CC=CC2)CCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate?
The InChIKey is MPZROQLXKMYWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O7/c1-22(29)28(15-7-4-8-16-28)35-26(31)27(13-9-10-14-27)19-24(21-33-18-17-32-2)25(30)34-20-23-11-5-3-6-12-23/h3-8,11-12,15,24H,9-10,13-14,16-21H2,1-2H3.
What are the key properties of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate?
(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate has a molecular weight of 484.59 g/mol, XLogP of 4.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-oxo-3-phenylmethoxypropyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 67858166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).