4-cyclohepta-1,3,6-trien-1-ylbutanoic acid

C11H14O2 — CID 144999211

IUPAC4-cyclohepta-1,3,6-trien-1-ylbutanoic acid
SMILESO=C(O)CCCC1=CC=CCC=C1
InChIInChI=1S/C11H14O2/c12-11(13)9-5-8-10-6-3-1-2-4-7-10/h1,3-4,6-7H,2,5,8-9H2,(H,12,13)
InChIKeyHZMPKNNHVWUVGE-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.68
Rot. Bonds4

About 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid

4-cyclohepta-1,3,6-trien-1-ylbutanoic acid (PubChem CID 144999211) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-ylbutanoic acid
PubChem CID144999211
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-cyclohepta-1,3,6-trien-1-ylbutanoic acid
SMILESO=C(O)CCCC1=CC=CCC=C1
InChIInChI=1S/C11H14O2/c12-11(13)9-5-8-10-6-3-1-2-4-7-10/h1,3-4,6-7H,2,5,8-9H2,(H,12,13)
InChIKeyHZMPKNNHVWUVGE-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(cyclooctatetraenyl)butanoic acid
CID 121008169
4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid
CID 123503641
4-[4-[bis(2-chloroethyl)amino]cyclohepta-1,3,6-trien-1-yl]butanoic acid
CID 143136176
(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile
CID 143918727
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea
CID 144833913
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
CID 144833912
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
4-(2-oxo-6H-quinolin-3-yl)butanoic acid
CID 69457352
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
decanedioic acid;phthalic acid
CID 67564124
3-cyclotetradeca-1,3-dien-1-ylpropanoic acid
CID 70614861
5-(2H-pyran-3-yl)pentanoic acid
CID 142974420

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid (CID 144999211) is 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid is O=C(O)CCCC1=CC=CCC=C1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid?
The InChIKey is HZMPKNNHVWUVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-11(13)9-5-8-10-6-3-1-2-4-7-10/h1,3-4,6-7H,2,5,8-9H2,(H,12,13).
What are the key properties of 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid?
4-cyclohepta-1,3,6-trien-1-ylbutanoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-ylbutanoic acid is sourced from PubChem (CID 144999211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).