methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate

C23H40O4 — CID 70616056

IUPACmethyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
SMILESCCCCC(C)(C)C(=O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=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/h14,19-20,24H,5-13,15-17H2,1-4H3/t19-,20-/m1/s1
InChIKeyWYMTZADSFIOOKZ-WOJBJXKFSA-N
MW380.57 g/mol
LogP5.37
Rot. Bonds13

About methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate

methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate (PubChem CID 70616056) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
PubChem CID70616056
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namemethyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
SMILESCCCCC(C)(C)C(=O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=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/h14,19-20,24H,5-13,15-17H2,1-4H3/t19-,20-/m1/s1
InChIKeyWYMTZADSFIOOKZ-WOJBJXKFSA-N
XLogP5.37
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 ≤ 55.37
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'}

Analyze methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
methyl 7-[(2S)-2-acetyloxy-5-(4,4-difluoro-3-oxohexylidene)cyclopentyl]heptanoate
CID 91081228
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70616282
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-pentan-3-yloctylidene)cyclopentyl]heptanoate
CID 70615909
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
CID 54123585

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate (CID 70616056) is methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate is CCCCC(C)(C)C(=O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate?
The InChIKey is WYMTZADSFIOOKZ-WOJBJXKFSA-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/h14,19-20,24H,5-13,15-17H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate?
methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate has a molecular weight of 380.57 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 70616056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).