8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid

C19H28O4 — CID 54369327

IUPAC8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
SMILESCCCC(O)C=CC1CCC(=O)C1CC#CCCCCC(=O)O
InChIInChI=1S/C19H28O4/c1-2-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-3-5-7-10-19(22)23/h11,13,15-17,20H,2-3,5,7-10,12,14H2,1H3,(H,22,23)
InChIKeyUSALDCZLAAKECN-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.34
Rot. Bonds9

About 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid

8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid (PubChem CID 54369327) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid.

Molecular Properties

Compound Name8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
PubChem CID54369327
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
SMILESCCCC(O)C=CC1CCC(=O)C1CC#CCCCCC(=O)O
InChIInChI=1S/C19H28O4/c1-2-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-3-5-7-10-19(22)23/h11,13,15-17,20H,2-3,5,7-10,12,14H2,1H3,(H,22,23)
InChIKeyUSALDCZLAAKECN-UHFFFAOYSA-N
XLogP3.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.34
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

ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate
CID 21312602
8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
CID 57255641
7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
CID 57257405
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
CID 21403608
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 172709990
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
CID 11661261
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid?
The IUPAC name of 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid (CID 54369327) is 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid.
What is the SMILES notation for 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid?
The canonical SMILES for 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid is CCCC(O)C=CC1CCC(=O)C1CC#CCCCCC(=O)O.
What is the InChIKey of 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid?
The InChIKey is USALDCZLAAKECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-3-5-7-10-19(22)23/h11,13,15-17,20H,2-3,5,7-10,12,14H2,1H3,(H,22,23).
What are the key properties of 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid?
8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid is sourced from PubChem (CID 54369327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).