4-hepta-3,6-dienoxycarbonylbenzoic acid

C15H16O4 — CID 142394340

IUPAC4-hepta-3,6-dienoxycarbonylbenzoic acid
SMILESC=CCC=CCCOC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16O4/c1-2-3-4-5-6-11-19-15(18)13-9-7-12(8-10-13)14(16)17/h2,4-5,7-10H,1,3,6,11H2,(H,16,17)
InChIKeyMXTRSWKVLOQMJH-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.06
Rot. Bonds7

About 4-hepta-3,6-dienoxycarbonylbenzoic acid

4-hepta-3,6-dienoxycarbonylbenzoic acid (PubChem CID 142394340) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-hepta-3,6-dienoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-hepta-3,6-dienoxycarbonylbenzoic acid
PubChem CID142394340
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-hepta-3,6-dienoxycarbonylbenzoic acid
SMILESC=CCC=CCCOC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16O4/c1-2-3-4-5-6-11-19-15(18)13-9-7-12(8-10-13)14(16)17/h2,4-5,7-10H,1,3,6,11H2,(H,16,17)
InChIKeyMXTRSWKVLOQMJH-UHFFFAOYSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
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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Related Compounds

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but-3-enyl 4-methylbenzoate
CID 13040417
4-[4-(2-aminoethoxycarbonyl)phenyl]benzoic acid
CID 139668907
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
5,5-dimethoxypent-3-enyl benzoate
CID 135362399
pent-4-enyl 4-methylbenzoate
CID 176964104
6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
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benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063

Frequently Asked Questions

What is the IUPAC name of 4-hepta-3,6-dienoxycarbonylbenzoic acid?
The IUPAC name of 4-hepta-3,6-dienoxycarbonylbenzoic acid (CID 142394340) is 4-hepta-3,6-dienoxycarbonylbenzoic acid.
What is the SMILES notation for 4-hepta-3,6-dienoxycarbonylbenzoic acid?
The canonical SMILES for 4-hepta-3,6-dienoxycarbonylbenzoic acid is C=CCC=CCCOC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-hepta-3,6-dienoxycarbonylbenzoic acid?
The InChIKey is MXTRSWKVLOQMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-3-4-5-6-11-19-15(18)13-9-7-12(8-10-13)14(16)17/h2,4-5,7-10H,1,3,6,11H2,(H,16,17).
What are the key properties of 4-hepta-3,6-dienoxycarbonylbenzoic acid?
4-hepta-3,6-dienoxycarbonylbenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hepta-3,6-dienoxycarbonylbenzoic acid is sourced from PubChem (CID 142394340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).