cycloheptylcycloheptane;2-methylprop-2-enoic acid

C18H32O2 — CID 22186228

IUPACcycloheptylcycloheptane;2-methylprop-2-enoic acid
SMILESC1CCCC(C2CCCCCC2)CC1.C=C(C)C(=O)O
InChIInChI=1S/C14H26.C4H6O2/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14;1-3(2)4(5)6/h13-14H,1-12H2;1H2,2H3,(H,5,6)
InChIKeyIXRSKTAYDZZIJD-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.57
Rot. Bonds2

About cycloheptylcycloheptane;2-methylprop-2-enoic acid

cycloheptylcycloheptane;2-methylprop-2-enoic acid (PubChem CID 22186228) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is cycloheptylcycloheptane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namecycloheptylcycloheptane;2-methylprop-2-enoic acid
PubChem CID22186228
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Namecycloheptylcycloheptane;2-methylprop-2-enoic acid
SMILESC1CCCC(C2CCCCCC2)CC1.C=C(C)C(=O)O
InChIInChI=1S/C14H26.C4H6O2/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14;1-3(2)4(5)6/h13-14H,1-12H2;1H2,2H3,(H,5,6)
InChIKeyIXRSKTAYDZZIJD-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cycloheptylcycloheptane;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cycloheptylcycloheptane;2-methylprop-2-enoic acid?
The IUPAC name of cycloheptylcycloheptane;2-methylprop-2-enoic acid (CID 22186228) is cycloheptylcycloheptane;2-methylprop-2-enoic acid.
What is the SMILES notation for cycloheptylcycloheptane;2-methylprop-2-enoic acid?
The canonical SMILES for cycloheptylcycloheptane;2-methylprop-2-enoic acid is C1CCCC(C2CCCCCC2)CC1.C=C(C)C(=O)O.
What is the InChIKey of cycloheptylcycloheptane;2-methylprop-2-enoic acid?
The InChIKey is IXRSKTAYDZZIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26.C4H6O2/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14;1-3(2)4(5)6/h13-14H,1-12H2;1H2,2H3,(H,5,6).
What are the key properties of cycloheptylcycloheptane;2-methylprop-2-enoic acid?
cycloheptylcycloheptane;2-methylprop-2-enoic acid has a molecular weight of 280.45 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylcycloheptane;2-methylprop-2-enoic acid is sourced from PubChem (CID 22186228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).