2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid

C20H32O5 — CID 91873511

IUPAC2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1C(=O)CC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-8-11-15-16(19(23)14-18(15)22)12-9-7-10-13-17(21)20(24)25/h8,11,15-17,21H,2-7,9-10,12-14H2,1H3,(H,24,25)/b11-8+/t15-,16-,17?/m1/s1
InChIKeyFWYGYHJFQRHUQD-FYRNRITGSA-N
MW352.47 g/mol
LogP3.68
Rot. Bonds13

About 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid

2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid (PubChem CID 91873511) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
PubChem CID91873511
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1C(=O)CC(=O)[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-8-11-15-16(19(23)14-18(15)22)12-9-7-10-13-17(21)20(24)25/h8,11,15-17,21H,2-7,9-10,12-14H2,1H3,(H,24,25)/b11-8+/t15-,16-,17?/m1/s1
InChIKeyFWYGYHJFQRHUQD-FYRNRITGSA-N
XLogP3.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 125183280
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
2-hydroxydocosa-9,13-dienoic acid
CID 139771533
(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
CID 90010224
10-(2-decylcyclopropyl)-2-hydroxydec-5-enoic acid
CID 72752348
2-hydroxydocos-5-enoic acid
CID 139910462
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid?
The IUPAC name of 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid (CID 91873511) is 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid is CCCCCC/C=C/[C@H]1C(=O)CC(=O)[C@@H]1CCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid?
The InChIKey is FWYGYHJFQRHUQD-FYRNRITGSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-5-6-8-11-15-16(19(23)14-18(15)22)12-9-7-10-13-17(21)20(24)25/h8,11,15-17,21H,2-7,9-10,12-14H2,1H3,(H,24,25)/b11-8+/t15-,16-,17?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid?
2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid is sourced from PubChem (CID 91873511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).