3,5-diheptyloxolane-2-carboxylic acid

C19H36O3 — CID 18988259

IUPAC3,5-diheptyloxolane-2-carboxylic acid
SMILESCCCCCCCC1CC(CCCCCCC)C(C(=O)O)O1
InChIInChI=1S/C19H36O3/c1-3-5-7-9-11-13-16-15-17(22-18(16)19(20)21)14-12-10-8-6-4-2/h16-18H,3-15H2,1-2H3,(H,20,21)
InChIKeyRSEMHYRMSLSOKX-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.57
Rot. Bonds13

About 3,5-diheptyloxolane-2-carboxylic acid

3,5-diheptyloxolane-2-carboxylic acid (PubChem CID 18988259) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 3,5-diheptyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name3,5-diheptyloxolane-2-carboxylic acid
PubChem CID18988259
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name3,5-diheptyloxolane-2-carboxylic acid
SMILESCCCCCCCC1CC(CCCCCCC)C(C(=O)O)O1
InChIInChI=1S/C19H36O3/c1-3-5-7-9-11-13-16-15-17(22-18(16)19(20)21)14-12-10-8-6-4-2/h16-18H,3-15H2,1-2H3,(H,20,21)
InChIKeyRSEMHYRMSLSOKX-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Debilisone A
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5-Decyl-3-(2,3-dihydroxypropyl)oxolan-2-one
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2-Methoxy-14-methylpentadecanoic acid
CID 11778776
2-Methoxy-13-methyltetradecanoic acid
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2-Methoxy-13-methylpentadecanoic acid
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5-(Hydroxymethyl)-3-(1-oxohexadecyl)oxolane-2,4-dione
CID 25067890
9-Octadecenoic acid, 12-hydroxy-, (R-(Z))-, ester with 1,2,3-propanetriol
CID 3085145
rac-(2R,5R)-5-pentyloxolane-2-carboxylic acid
CID 155821486

Frequently Asked Questions

What is the IUPAC name of 3,5-diheptyloxolane-2-carboxylic acid?
The IUPAC name of 3,5-diheptyloxolane-2-carboxylic acid (CID 18988259) is 3,5-diheptyloxolane-2-carboxylic acid.
What is the SMILES notation for 3,5-diheptyloxolane-2-carboxylic acid?
The canonical SMILES for 3,5-diheptyloxolane-2-carboxylic acid is CCCCCCCC1CC(CCCCCCC)C(C(=O)O)O1.
What is the InChIKey of 3,5-diheptyloxolane-2-carboxylic acid?
The InChIKey is RSEMHYRMSLSOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-5-7-9-11-13-16-15-17(22-18(16)19(20)21)14-12-10-8-6-4-2/h16-18H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 3,5-diheptyloxolane-2-carboxylic acid?
3,5-diheptyloxolane-2-carboxylic acid has a molecular weight of 312.49 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diheptyloxolane-2-carboxylic acid is sourced from PubChem (CID 18988259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).