methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate

C23H40O4 — CID 70601351

IUPACmethyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)C(O)CCC1CCC(=O)C1C/C=C\CCCC(=O)OC
InChIInChI=1S/C23H40O4/c1-5-6-17-23(2,3)21(25)16-14-18-13-15-20(24)19(18)11-9-7-8-10-12-22(26)27-4/h7,9,18-19,21,25H,5-6,8,10-17H2,1-4H3/b9-7-
InChIKeyLVQQGSOQTCVYBO-CLFYSBASSA-N
MW380.57 g/mol
LogP5.23
Rot. Bonds13

About methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70601351) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
PubChem CID70601351
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namemethyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)C(O)CCC1CCC(=O)C1C/C=C\CCCC(=O)OC
InChIInChI=1S/C23H40O4/c1-5-6-17-23(2,3)21(25)16-14-18-13-15-20(24)19(18)11-9-7-8-10-12-22(26)27-4/h7,9,18-19,21,25H,5-6,8,10-17H2,1-4H3/b9-7-
InChIKeyLVQQGSOQTCVYBO-CLFYSBASSA-N
XLogP5.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
CID 91175324
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
CID 58316643
methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
CID 59116002
methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
methyl 2-[5-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]pentoxy]acetate
CID 10852466

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate (CID 70601351) is methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate is CCCCC(C)(C)C(O)CCC1CCC(=O)C1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is LVQQGSOQTCVYBO-CLFYSBASSA-N. The full InChI is InChI=1S/C23H40O4/c1-5-6-17-23(2,3)21(25)16-14-18-13-15-20(24)19(18)11-9-7-8-10-12-22(26)27-4/h7,9,18-19,21,25H,5-6,8,10-17H2,1-4H3/b9-7-.
What are the key properties of methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 380.57 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70601351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).