methylcycloheptane;2-methylprop-2-enoic acid

C12H22O2 — CID 68583984

IUPACmethylcycloheptane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC1CCCCCC1
InChIInChI=1S/C8H16.C4H6O2/c1-8-6-4-2-3-5-7-8;1-3(2)4(5)6/h8H,2-7H2,1H3;1H2,2H3,(H,5,6)
InChIKeyMBXBYUHDZBLPKV-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds1

About methylcycloheptane;2-methylprop-2-enoic acid

methylcycloheptane;2-methylprop-2-enoic acid (PubChem CID 68583984) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is methylcycloheptane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namemethylcycloheptane;2-methylprop-2-enoic acid
PubChem CID68583984
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namemethylcycloheptane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC1CCCCCC1
InChIInChI=1S/C8H16.C4H6O2/c1-8-6-4-2-3-5-7-8;1-3(2)4(5)6/h8H,2-7H2,1H3;1H2,2H3,(H,5,6)
InChIKeyMBXBYUHDZBLPKV-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylcycloheptane;2-methylprop-2-enoic acid?
The IUPAC name of methylcycloheptane;2-methylprop-2-enoic acid (CID 68583984) is methylcycloheptane;2-methylprop-2-enoic acid.
What is the SMILES notation for methylcycloheptane;2-methylprop-2-enoic acid?
The canonical SMILES for methylcycloheptane;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC1CCCCCC1.
What is the InChIKey of methylcycloheptane;2-methylprop-2-enoic acid?
The InChIKey is MBXBYUHDZBLPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C4H6O2/c1-8-6-4-2-3-5-7-8;1-3(2)4(5)6/h8H,2-7H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of methylcycloheptane;2-methylprop-2-enoic acid?
methylcycloheptane;2-methylprop-2-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylcycloheptane;2-methylprop-2-enoic acid is sourced from PubChem (CID 68583984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).