(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

C23H38O4 — CID 6917757

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27)/b9-7-,14-13+/t17-,18+,19-,21-/m1/s1
InChIKeyOOAHNJDZICJECC-BHWPLRMJSA-N
MW378.55 g/mol
LogP5.16
Rot. Bonds12

About (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 6917757) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID6917757
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27)/b9-7-,14-13+/t17-,18+,19-,21-/m1/s1
InChIKeyOOAHNJDZICJECC-BHWPLRMJSA-N
XLogP5.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 6917757) is (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is OOAHNJDZICJECC-BHWPLRMJSA-N. The full InChI is InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27)/b9-7-,14-13+/t17-,18+,19-,21-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 6917757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).