cyclohexa-1,3-diene-1-carboxylic acid;ethane

C9H14O2 — CID 143141677

IUPACcyclohexa-1,3-diene-1-carboxylic acid;ethane
SMILESCC.O=C(O)C1=CC=CCC1
InChIInChI=1S/C7H8O2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h1-2,4H,3,5H2,(H,8,9);1-2H3
InChIKeyHLNWZHGNMWOYEC-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.37
Rot. Bonds1

About cyclohexa-1,3-diene-1-carboxylic acid;ethane

cyclohexa-1,3-diene-1-carboxylic acid;ethane (PubChem CID 143141677) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1-carboxylic acid;ethane.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1-carboxylic acid;ethane
PubChem CID143141677
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namecyclohexa-1,3-diene-1-carboxylic acid;ethane
SMILESCC.O=C(O)C1=CC=CCC1
InChIInChI=1S/C7H8O2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h1-2,4H,3,5H2,(H,8,9);1-2H3
InChIKeyHLNWZHGNMWOYEC-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene-1-carboxylic acid;ethane?
The IUPAC name of cyclohexa-1,3-diene-1-carboxylic acid;ethane (CID 143141677) is cyclohexa-1,3-diene-1-carboxylic acid;ethane.
What is the SMILES notation for cyclohexa-1,3-diene-1-carboxylic acid;ethane?
The canonical SMILES for cyclohexa-1,3-diene-1-carboxylic acid;ethane is CC.O=C(O)C1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-diene-1-carboxylic acid;ethane?
The InChIKey is HLNWZHGNMWOYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2/h1-2,4H,3,5H2,(H,8,9);1-2H3.
What are the key properties of cyclohexa-1,3-diene-1-carboxylic acid;ethane?
cyclohexa-1,3-diene-1-carboxylic acid;ethane has a molecular weight of 154.21 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene-1-carboxylic acid;ethane is sourced from PubChem (CID 143141677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).