cyclohepta-1,3,5-triene-1-carboxylic acid

C8H8O2 — CID 10975540

IUPACcyclohepta-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC=CC1
InChIInChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-5H,6H2,(H,9,10)
InChIKeyKXSMZMFEFFBOAL-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.51
Rot. Bonds1

About cyclohepta-1,3,5-triene-1-carboxylic acid

cyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 10975540) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is cyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Namecyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID10975540
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Namecyclohepta-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC=CC1
InChIInChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-5H,6H2,(H,9,10)
InChIKeyKXSMZMFEFFBOAL-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-Ethylhex-2-enoic acid
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(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
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(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
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Litseacubebic Acid
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2-Propylpenta-2,4-dienoic acid
CID 14178878
Cyclohexa-1,5-diene-1-carboxylic acid
CID 181650
2-Pentenoic acid, 2-ethyl-, (E)-
CID 5358354
(E)-2-[(Z)-prop-1-enyl]pent-2-enoic acid
CID 10240888
(2E)-2-Ethyl-2-butenoic acid
CID 5462799

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of cyclohepta-1,3,5-triene-1-carboxylic acid (CID 10975540) is cyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for cyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for cyclohepta-1,3,5-triene-1-carboxylic acid is O=C(O)C1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is KXSMZMFEFFBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-5H,6H2,(H,9,10).
What are the key properties of cyclohepta-1,3,5-triene-1-carboxylic acid?
cyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 136.15 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 10975540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).