ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate

C33H48O7 — CID 70616306

IUPACethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate
SMILESCCCCCC(CC(=O)c1ccccc1)CC(=O)C1CCC(=O)C1(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C33H48O7/c1-4-7-11-16-25(23-28(34)26-17-12-10-13-18-26)24-29(35)27-20-21-30(36)33(27,32(38)40-6-3)22-15-9-8-14-19-31(37)39-5-2/h10,12-13,17-18,25,27H,4-9,11,14-16,19-24H2,1-3H3
InChIKeyLXTHXNXXJWODFR-UHFFFAOYSA-N
MW556.74 g/mol
LogP6.85
Rot. Bonds20

About ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate

ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate (PubChem CID 70616306) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate
PubChem CID70616306
Molecular FormulaC33H48O7
Molecular Weight556.74 g/mol
Exact Mass556.34
IUPAC Nameethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate
SMILESCCCCCC(CC(=O)c1ccccc1)CC(=O)C1CCC(=O)C1(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C33H48O7/c1-4-7-11-16-25(23-28(34)26-17-12-10-13-18-26)24-29(35)27-20-21-30(36)33(27,32(38)40-6-3)22-15-9-8-14-19-31(37)39-5-2/h10,12-13,17-18,25,27H,4-9,11,14-16,19-24H2,1-3H3
InChIKeyLXTHXNXXJWODFR-UHFFFAOYSA-N
XLogP6.85
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate
CID 70616986
cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628219
cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628704
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate
CID 70616992
ethyl 6-pentylpentadecanoate
CID 86165388
phenacyl octadecanoate
CID 14178755
phenacyl tetradecanoate
CID 15920280
3-amino-1-phenyloctadecan-1-one
CID 54040118
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate (CID 70616306) is ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate is CCCCCC(CC(=O)c1ccccc1)CC(=O)C1CCC(=O)C1(CCCCCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate?
The InChIKey is LXTHXNXXJWODFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O7/c1-4-7-11-16-25(23-28(34)26-17-12-10-13-18-26)24-29(35)27-20-21-30(36)33(27,32(38)40-6-3)22-15-9-8-14-19-31(37)39-5-2/h10,12-13,17-18,25,27H,4-9,11,14-16,19-24H2,1-3H3.
What are the key properties of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate?
ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate has a molecular weight of 556.74 g/mol, XLogP of 6.85, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 70616306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).