4-[(E)-hept-1-enyl]oxane-4-carboxylic acid

C13H22O3 — CID 138983929

IUPAC4-[(E)-hept-1-enyl]oxane-4-carboxylic acid
SMILESCCCCC/C=C/C1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-7-13(12(14)15)8-10-16-11-9-13/h6-7H,2-5,8-11H2,1H3,(H,14,15)/b7-6+
InChIKeyUSVSPHSGPSOLOQ-VOTSOKGWSA-N
MW226.32 g/mol
LogP3.00
Rot. Bonds6

About 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid

4-[(E)-hept-1-enyl]oxane-4-carboxylic acid (PubChem CID 138983929) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-hept-1-enyl]oxane-4-carboxylic acid
PubChem CID138983929
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-[(E)-hept-1-enyl]oxane-4-carboxylic acid
SMILESCCCCC/C=C/C1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22O3/c1-2-3-4-5-6-7-13(12(14)15)8-10-16-11-9-13/h6-7H,2-5,8-11H2,1H3,(H,14,15)/b7-6+
InChIKeyUSVSPHSGPSOLOQ-VOTSOKGWSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-hept-1-enyl]oxane-4-carboxylic 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

4-(Prop-2-en-1-yl)oxane-4-carboxylic acid
CID 58928610
2-Ethyl-2-(2-methoxyethyl)pent-4-enoic acid
CID 56994261
tetrahydro-4-(2-propen-1-yl)-2H-Pyran-4-carboxylic acid methyl ester
CID 58928641
1-[2-(2-Ethoxyethoxy)ethyl]cyclohex-3-ene-1-carboxylic acid
CID 69052280
(E)-6-(butoxymethyl)-8-methoxy-8-oxooct-3-enoic acid
CID 88239553
Ethyl 4-allyltetrahydro-2H-pyran-4-carboxylate
CID 124179624
4-Ethenyloxane-4-carboxylic acid
CID 126630039
2-Hexoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 152477917
2-Butoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 154273467
Ethyl butanoate;1-ethylcyclohexa-2,4-diene-1-carboxylic acid
CID 161425295
4-(Prop-1-en-2-yl)oxane-4-carboxylic acid
CID 165614745
4-[2-(1-Ethylcyclopenta-2,4-dien-1-yl)ethoxy]-4-oxobutanoic acid
CID 169999109

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid (CID 138983929) is 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid is CCCCC/C=C/C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid?
The InChIKey is USVSPHSGPSOLOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-4-5-6-7-13(12(14)15)8-10-16-11-9-13/h6-7H,2-5,8-11H2,1H3,(H,14,15)/b7-6+.
What are the key properties of 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid?
4-[(E)-hept-1-enyl]oxane-4-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hept-1-enyl]oxane-4-carboxylic acid is sourced from PubChem (CID 138983929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).