methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate

C27H37ClO3 — CID 129084012

IUPACmethyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1c1cccc(C(C)C2(CCCl)CCC2)c1
InChIInChI=1S/C27H37ClO3/c1-20(27(17-18-28)15-8-16-27)21-9-7-10-22(19-21)23-13-14-25(29)24(23)11-5-3-4-6-12-26(30)31-2/h3,5,7,9-10,19-20,23-24H,4,6,8,11-18H2,1-2H3/b5-3-/t20?,23-,24-/m1/s1
InChIKeyDDISPFQELJOSKC-WEAAFPNISA-N
MW445.04 g/mol
LogP6.94
Rot. Bonds11

About methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 129084012) has the molecular formula C27H37ClO3 and a molecular weight of 445.04 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID129084012
Molecular FormulaC27H37ClO3
Molecular Weight445.04 g/mol
Exact Mass444.24
IUPAC Namemethyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1c1cccc(C(C)C2(CCCl)CCC2)c1
InChIInChI=1S/C27H37ClO3/c1-20(27(17-18-28)15-8-16-27)21-9-7-10-22(19-21)23-13-14-25(29)24(23)11-5-3-4-6-12-26(30)31-2/h3,5,7,9-10,19-20,23-24H,4,6,8,11-18H2,1-2H3/b5-3-/t20?,23-,24-/m1/s1
InChIKeyDDISPFQELJOSKC-WEAAFPNISA-N
XLogP6.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.04
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R)-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
CID 129084322
methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
CID 129084044
7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91291539
(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide
CID 23549484
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
CID 11955408
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 59070692
methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
CID 70601351
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 11955178
propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
CID 162600873

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate (CID 129084012) is methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1c1cccc(C(C)C2(CCCl)CCC2)c1.
What is the InChIKey of methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is DDISPFQELJOSKC-WEAAFPNISA-N. The full InChI is InChI=1S/C27H37ClO3/c1-20(27(17-18-28)15-8-16-27)21-9-7-10-22(19-21)23-13-14-25(29)24(23)11-5-3-4-6-12-26(30)31-2/h3,5,7,9-10,19-20,23-24H,4,6,8,11-18H2,1-2H3/b5-3-/t20?,23-,24-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 445.04 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 129084012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).