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

C28H48O6 — CID 70616986

IUPACethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate
SMILESC=CCOC(CCCCC)CCC1CCC(=O)C1(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H48O6/c1-5-9-12-15-24(34-22-6-2)19-17-23-18-20-25(29)28(23,27(31)33-8-4)21-14-11-10-13-16-26(30)32-7-3/h6,23-24H,2,5,7-22H2,1,3-4H3
InChIKeyVUPNVFFHMODRNO-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.35
Rot. Bonds20

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

ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate (PubChem CID 70616986) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate
PubChem CID70616986
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Nameethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate
SMILESC=CCOC(CCCCC)CCC1CCC(=O)C1(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H48O6/c1-5-9-12-15-24(34-22-6-2)19-17-23-18-20-25(29)28(23,27(31)33-8-4)21-14-11-10-13-16-26(30)32-7-3/h6,23-24H,2,5,7-22H2,1,3-4H3
InChIKeyVUPNVFFHMODRNO-UHFFFAOYSA-N
XLogP6.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 1-[(Z)-7-ethoxy-7-oxohept-2-enyl]-2-oxo-5-(3-phenylmethoxyoctyl)cyclopentane-1-carboxylate
CID 70616992
cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628704
ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-phenacyloctanoyl)cyclopentane-1-carboxylate
CID 70616306
cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628219
[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate
CID 98572567
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
ethyl 6-pentylpentadecanoate
CID 86165388
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
4-prop-2-enoxydecane
CID 102003307
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate (CID 70616986) is ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate is C=CCOC(CCCCC)CCC1CCC(=O)C1(CCCCCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate?
The InChIKey is VUPNVFFHMODRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O6/c1-5-9-12-15-24(34-22-6-2)19-17-23-18-20-25(29)28(23,27(31)33-8-4)21-14-11-10-13-16-26(30)32-7-3/h6,23-24H,2,5,7-22H2,1,3-4H3.
What are the key properties of ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate?
ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate has a molecular weight of 480.69 g/mol, XLogP of 6.35, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-ethoxy-7-oxoheptyl)-2-oxo-5-(3-prop-2-enoxyoctyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 70616986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).