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

C24H34O4 — CID 163605844

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC#CCC1(CC/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C24H34O4/c1-2-3-14-24(16-10-17-24)15-9-8-12-20-19(21(25)18-22(20)26)11-6-4-5-7-13-23(27)28/h4,6,8,12,19-20,22,26H,5,7,9-11,13-18H2,1H3,(H,27,28)/b6-4-,12-8+/t19-,20-,22-/m1/s1
InChIKeyHBRVRJWRRRSWSW-ONWFJLSWSA-N
MW386.53 g/mol
LogP4.67
Rot. Bonds11

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

(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 163605844) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID163605844
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCC#CCC1(CC/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C24H34O4/c1-2-3-14-24(16-10-17-24)15-9-8-12-20-19(21(25)18-22(20)26)11-6-4-5-7-13-23(27)28/h4,6,8,12,19-20,22,26H,5,7,9-11,13-18H2,1H3,(H,27,28)/b6-4-,12-8+/t19-,20-,22-/m1/s1
InChIKeyHBRVRJWRRRSWSW-ONWFJLSWSA-N
XLogP4.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54379295
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70141804
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 163605844) is (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is CC#CCC1(CC/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is HBRVRJWRRRSWSW-ONWFJLSWSA-N. The full InChI is InChI=1S/C24H34O4/c1-2-3-14-24(16-10-17-24)15-9-8-12-20-19(21(25)18-22(20)26)11-6-4-5-7-13-23(27)28/h4,6,8,12,19-20,22,26H,5,7,9-11,13-18H2,1H3,(H,27,28)/b6-4-,12-8+/t19-,20-,22-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 386.53 g/mol, XLogP of 4.67, 11 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)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 163605844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).