4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid

C12H18O2 — CID 123771352

IUPAC4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid
SMILESC=C(C)C1CCC(C)C=CC1C(=O)O
InChIInChI=1S/C12H18O2/c1-8(2)10-6-4-9(3)5-7-11(10)12(13)14/h5,7,9-11H,1,4,6H2,2-3H3,(H,13,14)
InChIKeyTYCNVBGSGHBEDL-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.87
Rot. Bonds2

About 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid

4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid (PubChem CID 123771352) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid
PubChem CID123771352
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid
SMILESC=C(C)C1CCC(C)C=CC1C(=O)O
InChIInChI=1S/C12H18O2/c1-8(2)10-6-4-9(3)5-7-11(10)12(13)14/h5,7,9-11H,1,4,6H2,2-3H3,(H,13,14)
InChIKeyTYCNVBGSGHBEDL-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid?
The IUPAC name of 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid (CID 123771352) is 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid?
The canonical SMILES for 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid is C=C(C)C1CCC(C)C=CC1C(=O)O.
What is the InChIKey of 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid?
The InChIKey is TYCNVBGSGHBEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)10-6-4-9(3)5-7-11(10)12(13)14/h5,7,9-11H,1,4,6H2,2-3H3,(H,13,14).
What are the key properties of 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid?
4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid has a molecular weight of 194.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid is sourced from PubChem (CID 123771352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).