[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate

C48H82O7 — CID 57321006

IUPAC[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC=C(CC)C(=O)OC(C(=O)OCCCC)=C(CCCC[C@H]1C(=O)CC[C@@H]1CCCCCCCC)OCC
InChIInChI=1S/C48H82O7/c1-6-11-14-16-18-21-28-39-33-35-43(49)41(39)30-24-20-23-27-38(9-4)47(51)55-46(48(52)54-37-13-8-3)45(53-10-5)32-26-25-31-42-40(34-36-44(42)50)29-22-19-17-15-12-7-2/h27,39-42H,6-26,28-37H2,1-5H3/t39-,40-,41+,42+/m0/s1
InChIKeyCWSAGCCYFOAIJM-ATUXXYJQSA-N
MW771.18 g/mol
LogP13.27
Rot. Bonds33

About [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate

[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate (PubChem CID 57321006) has the molecular formula C48H82O7 and a molecular weight of 771.18 g/mol. Its IUPAC name is [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Name[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate
PubChem CID57321006
Molecular FormulaC48H82O7
Molecular Weight771.18 g/mol
Exact Mass770.61
IUPAC Name[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC=C(CC)C(=O)OC(C(=O)OCCCC)=C(CCCC[C@H]1C(=O)CC[C@@H]1CCCCCCCC)OCC
InChIInChI=1S/C48H82O7/c1-6-11-14-16-18-21-28-39-33-35-43(49)41(39)30-24-20-23-27-38(9-4)47(51)55-46(48(52)54-37-13-8-3)45(53-10-5)32-26-25-31-42-40(34-36-44(42)50)29-22-19-17-15-12-7-2/h27,39-42H,6-26,28-37H2,1-5H3/t39-,40-,41+,42+/m0/s1
InChIKeyCWSAGCCYFOAIJM-ATUXXYJQSA-N
XLogP13.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.18
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796890
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
propyl 2-ethyldodec-2-enoate
CID 175495341

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate (CID 57321006) is [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate is CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC=C(CC)C(=O)OC(C(=O)OCCCC)=C(CCCC[C@H]1C(=O)CC[C@@H]1CCCCCCCC)OCC.
What is the InChIKey of [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is CWSAGCCYFOAIJM-ATUXXYJQSA-N. The full InChI is InChI=1S/C48H82O7/c1-6-11-14-16-18-21-28-39-33-35-43(49)41(39)30-24-20-23-27-38(9-4)47(51)55-46(48(52)54-37-13-8-3)45(53-10-5)32-26-25-31-42-40(34-36-44(42)50)29-22-19-17-15-12-7-2/h27,39-42H,6-26,28-37H2,1-5H3/t39-,40-,41+,42+/m0/s1.
What are the key properties of [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate?
[1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 771.18 g/mol, XLogP of 13.27, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-3-ethoxy-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-1-oxohept-2-en-2-yl] 2-ethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 57321006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).