7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C21H34O5 — CID 57088330

IUPAC7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](C=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O)C(O)O
InChIInChI=1S/C21H34O5/c1-2-3-6-9-17(21(25)26)13-12-16-14-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-13,16-18,21,25-26H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyPOJMVWHEGDQIAW-OKZBNKHCSA-N
MW366.50 g/mol
LogP3.85
Rot. Bonds13

About 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 57088330) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID57088330
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](C=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O)C(O)O
InChIInChI=1S/C21H34O5/c1-2-3-6-9-17(21(25)26)13-12-16-14-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-13,16-18,21,25-26H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyPOJMVWHEGDQIAW-OKZBNKHCSA-N
XLogP3.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
(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
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 57088330) is 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCC[C@@H](C=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O)C(O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is POJMVWHEGDQIAW-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H34O5/c1-2-3-6-9-17(21(25)26)13-12-16-14-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-13,16-18,21,25-26H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57088330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).