2-Cyclohepta-2,4,6-trien-1-ylacetic acid

C9H10O2 — CID 355328

IUPAC2-cyclohepta-2,4,6-trien-1-ylacetic acid
SMILESC1=CC=CC(C=C1)CC(=O)O
InChIInChI=1S/C9H10O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-6,8H,7H2,(H,10,11)
InChIKeyQRLOHNGLIIQBGK-UHFFFAOYSA-N
MW150.17 g/mol
LogP2.00
Rot. Bonds2

About 2-Cyclohepta-2,4,6-trien-1-ylacetic acid

2-Cyclohepta-2,4,6-trien-1-ylacetic acid (PubChem CID 355328) has the molecular formula C9H10O2 and a molecular weight of 150.17 g/mol. Its IUPAC name is 2-cyclohepta-2,4,6-trien-1-ylacetic acid.

Molecular Properties

Compound Name2-Cyclohepta-2,4,6-trien-1-ylacetic acid
PubChem CID355328
Molecular FormulaC9H10O2
Molecular Weight150.17 g/mol
Exact Mass150.07
IUPAC Name2-cyclohepta-2,4,6-trien-1-ylacetic acid
SMILESC1=CC=CC(C=C1)CC(=O)O
InChIInChI=1S/C9H10O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-6,8H,7H2,(H,10,11)
InChIKeyQRLOHNGLIIQBGK-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity208

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4E)-2-methylhex-4-enoic acid
CID 10290806
(4E)-2-ethylhex-4-enoic acid
CID 12923897
Hepta-4,6-dienoic acid
CID 53405102
2-Ethylpent-3-enoic acid
CID 54141565
Cyclohepta-2,4,6-triene-1-carboxylic acid
CID 13088499
(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
CID 162985877
4-Hexenoic acid, 2,5-dimethyl-
CID 549744
6-Octadienoic acid
CID 5367631
6-Heptadienoic acid
CID 10866335
Dihydrophenylacetic acid
CID 10942501
2-ethyl-3E-hexenoic acid
CID 5282664
4E,6E-decadienoic acid
CID 5282786

Frequently Asked Questions

What is the IUPAC name of 2-Cyclohepta-2,4,6-trien-1-ylacetic acid?
The IUPAC name of 2-Cyclohepta-2,4,6-trien-1-ylacetic acid (CID 355328) is 2-cyclohepta-2,4,6-trien-1-ylacetic acid.
What is the SMILES notation for 2-Cyclohepta-2,4,6-trien-1-ylacetic acid?
The canonical SMILES for 2-Cyclohepta-2,4,6-trien-1-ylacetic acid is C1=CC=CC(C=C1)CC(=O)O.
What is the InChIKey of 2-Cyclohepta-2,4,6-trien-1-ylacetic acid?
The InChIKey is QRLOHNGLIIQBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-6,8H,7H2,(H,10,11).
What are the key properties of 2-Cyclohepta-2,4,6-trien-1-ylacetic acid?
2-Cyclohepta-2,4,6-trien-1-ylacetic acid has a molecular weight of 150.17 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Cyclohepta-2,4,6-trien-1-ylacetic acid is sourced from PubChem (CID 355328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).