7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid

C19H32O4 — CID 56619708

IUPAC7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=C[C@H]1COC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C19H32O4/c1-2-3-6-10-18(20)13-12-17-15-23-14-16(17)9-7-4-5-8-11-19(21)22/h4,7,12-13,16-18,20H,2-3,5-6,8-11,14-15H2,1H3,(H,21,22)/t16-,17-,18?/m0/s1
InChIKeyCIHBXMPXOHCHJT-UBFHEZILSA-N
MW324.46 g/mol
LogP3.95
Rot. Bonds12

About 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid

7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid (PubChem CID 56619708) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid
PubChem CID56619708
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=C[C@H]1COC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C19H32O4/c1-2-3-6-10-18(20)13-12-17-15-23-14-16(17)9-7-4-5-8-11-19(21)22/h4,7,12-13,16-18,20H,2-3,5-6,8-11,14-15H2,1H3,(H,21,22)/t16-,17-,18?/m0/s1
InChIKeyCIHBXMPXOHCHJT-UBFHEZILSA-N
XLogP3.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid (CID 56619708) is 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid is CCCCCC(O)C=C[C@H]1COC[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid?
The InChIKey is CIHBXMPXOHCHJT-UBFHEZILSA-N. The full InChI is InChI=1S/C19H32O4/c1-2-3-6-10-18(20)13-12-17-15-23-14-16(17)9-7-4-5-8-11-19(21)22/h4,7,12-13,16-18,20H,2-3,5-6,8-11,14-15H2,1H3,(H,21,22)/t16-,17-,18?/m0/s1.
What are the key properties of 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid?
7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid has a molecular weight of 324.46 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 56619708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).