5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid

C18H28O6 — CID 53394243

IUPAC5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid
SMILESCCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(=O)O
InChIInChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)
InChIKeyPJAAKFHMQLYVGV-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.20
Rot. Bonds10

About 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid

5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid (PubChem CID 53394243) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid.

Molecular Properties

Compound Name5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid
PubChem CID53394243
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid
SMILESCCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(=O)O
InChIInChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)
InChIKeyPJAAKFHMQLYVGV-UHFFFAOYSA-N
XLogP2.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
CID 6438149
7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
CID 163097374
(Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
CID 169437296
(Z)-5-[(2R,4S,6R)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
CID 6438342
(Z)-5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid
CID 52921877
(Z)-7-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 52921991
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(Z)-7-[(2R,3R,4R,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
CID 129370144
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid?
The IUPAC name of 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid (CID 53394243) is 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid.
What is the SMILES notation for 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid?
The canonical SMILES for 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid is CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(=O)O.
What is the InChIKey of 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid?
The InChIKey is PJAAKFHMQLYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22).
What are the key properties of 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid?
5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid is sourced from PubChem (CID 53394243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).