4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid

C16H16O4 — CID 141028803

IUPAC4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid
SMILESC=C1CCC(=C)C(OC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H16O4/c1-10-3-4-11(2)14(9-10)20-16(19)13-7-5-12(6-8-13)15(17)18/h5-8,14H,1-4,9H2,(H,17,18)
InChIKeyLONZTSMFFCGACL-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.21
Rot. Bonds3

About 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid

4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid (PubChem CID 141028803) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid
PubChem CID141028803
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid
SMILESC=C1CCC(=C)C(OC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H16O4/c1-10-3-4-11(2)14(9-10)20-16(19)13-7-5-12(6-8-13)15(17)18/h5-8,14H,1-4,9H2,(H,17,18)
InChIKeyLONZTSMFFCGACL-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-4-methylidenepyrrolidin-3-yl] benzoate
CID 139325279
ethene;terephthalic acid
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terephthalic acid
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[(1R,4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] benzoate
CID 11088413
azane;4-carbonoperoxoylbenzoic acid
CID 175182628
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
cyclopropyl 4-fluorobenzoate
CID 126986458
4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid
CID 21416379

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid?
The IUPAC name of 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid (CID 141028803) is 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid?
The canonical SMILES for 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid is C=C1CCC(=C)C(OC(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid?
The InChIKey is LONZTSMFFCGACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-10-3-4-11(2)14(9-10)20-16(19)13-7-5-12(6-8-13)15(17)18/h5-8,14H,1-4,9H2,(H,17,18).
What are the key properties of 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid?
4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylidenecyclohexyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 141028803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).