3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid

C17H24O4 — CID 19049643

IUPAC3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)CCCCC(C2=CCCCCC2)=C1C(=O)O
InChIInChI=1S/C17H24O4/c1-17(16(20)21)11-7-6-10-13(14(17)15(18)19)12-8-4-2-3-5-9-12/h8H,2-7,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyXWVGJQZIXDTYQI-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.92
Rot. Bonds3

About 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid

3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid (PubChem CID 19049643) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid
PubChem CID19049643
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)CCCCC(C2=CCCCCC2)=C1C(=O)O
InChIInChI=1S/C17H24O4/c1-17(16(20)21)11-7-6-10-13(14(17)15(18)19)12-8-4-2-3-5-9-12/h8H,2-7,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyXWVGJQZIXDTYQI-UHFFFAOYSA-N
XLogP3.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid?
The IUPAC name of 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid (CID 19049643) is 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid?
The canonical SMILES for 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid is CC1(C(=O)O)CCCCC(C2=CCCCCC2)=C1C(=O)O.
What is the InChIKey of 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid?
The InChIKey is XWVGJQZIXDTYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(16(20)21)11-7-6-10-13(14(17)15(18)19)12-8-4-2-3-5-9-12/h8H,2-7,9-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid?
3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepten-1-yl)-1-methylcyclohept-2-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 19049643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).