(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

C24H40O4 — CID 163670021

IUPAC(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)C(O)(C=C[C@@H]1CCC(=O)[C@H]1C/C=C\CCCC(=O)O)CC
InChIInChI=1S/C24H40O4/c1-4-6-9-12-19(3)24(28,5-2)18-17-20-15-16-22(25)21(20)13-10-7-8-11-14-23(26)27/h7,10,17-21,28H,4-6,8-9,11-16H2,1-3H3,(H,26,27)/b10-7-,18-17?/t19?,20-,21-,24?/m0/s1
InChIKeyJBSLATQQCYFSBK-UPLPGWOCSA-N
MW392.58 g/mol
LogP5.70
Rot. Bonds14

About (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 163670021) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID163670021
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)C(O)(C=C[C@@H]1CCC(=O)[C@H]1C/C=C\CCCC(=O)O)CC
InChIInChI=1S/C24H40O4/c1-4-6-9-12-19(3)24(28,5-2)18-17-20-15-16-22(25)21(20)13-10-7-8-11-14-23(26)27/h7,10,17-21,28H,4-6,8-9,11-16H2,1-3H3,(H,26,27)/b10-7-,18-17?/t19?,20-,21-,24?/m0/s1
InChIKeyJBSLATQQCYFSBK-UPLPGWOCSA-N
XLogP5.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57128136
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 163670021) is (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC(C)C(O)(C=C[C@@H]1CCC(=O)[C@H]1C/C=C\CCCC(=O)O)CC.
What is the InChIKey of (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is JBSLATQQCYFSBK-UPLPGWOCSA-N. The full InChI is InChI=1S/C24H40O4/c1-4-6-9-12-19(3)24(28,5-2)18-17-20-15-16-22(25)21(20)13-10-7-8-11-14-23(26)27/h7,10,17-21,28H,4-6,8-9,11-16H2,1-3H3,(H,26,27)/b10-7-,18-17?/t19?,20-,21-,24?/m0/s1.
What are the key properties of (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 392.58 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 163670021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).