ethylcycloheptane;2-methylprop-2-enoic acid

C13H24O2 — CID 68583536

IUPACethylcycloheptane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC1CCCCCC1
InChIInChI=1S/C9H18.C4H6O2/c1-2-9-7-5-3-4-6-8-9;1-3(2)4(5)6/h9H,2-8H2,1H3;1H2,2H3,(H,5,6)
InChIKeyNMYGMSUOCGRVIC-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.01
Rot. Bonds2

About ethylcycloheptane;2-methylprop-2-enoic acid

ethylcycloheptane;2-methylprop-2-enoic acid (PubChem CID 68583536) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethylcycloheptane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameethylcycloheptane;2-methylprop-2-enoic acid
PubChem CID68583536
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethylcycloheptane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC1CCCCCC1
InChIInChI=1S/C9H18.C4H6O2/c1-2-9-7-5-3-4-6-8-9;1-3(2)4(5)6/h9H,2-8H2,1H3;1H2,2H3,(H,5,6)
InChIKeyNMYGMSUOCGRVIC-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.01
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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Related Compounds

ethylcyclobutane;tris(2-methylprop-2-enoic acid)
CID 67802354
cycloheptylcycloheptane;2-methylprop-2-enoic acid
CID 22186228
cyclobutane;cycloheptane;cyclooctane;cyclopentane;ethylcyclohexane
CID 159227929
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
acetic acid;ethylcyclopropane
CID 175213909
2,2-dimethylpropane;ethane;ethylcyclopentane;2-methylprop-1-ene
CID 143356436
ethylcyclooctane;fluoromethane
CID 174962953
ethylcyclopentane;methane
CID 143390575
ethane;bis(ethylcyclopentane)
CID 158911237
tris(ethylcyclopentane);gadolinium
CID 160752471
chromium;bis(ethylcyclopentane)
CID 91996240
tert-butyl hydrogen carbonate;ethylcycloheptane
CID 175418399

Frequently Asked Questions

What is the IUPAC name of ethylcycloheptane;2-methylprop-2-enoic acid?
The IUPAC name of ethylcycloheptane;2-methylprop-2-enoic acid (CID 68583536) is ethylcycloheptane;2-methylprop-2-enoic acid.
What is the SMILES notation for ethylcycloheptane;2-methylprop-2-enoic acid?
The canonical SMILES for ethylcycloheptane;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCC1CCCCCC1.
What is the InChIKey of ethylcycloheptane;2-methylprop-2-enoic acid?
The InChIKey is NMYGMSUOCGRVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C4H6O2/c1-2-9-7-5-3-4-6-8-9;1-3(2)4(5)6/h9H,2-8H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of ethylcycloheptane;2-methylprop-2-enoic acid?
ethylcycloheptane;2-methylprop-2-enoic acid has a molecular weight of 212.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcycloheptane;2-methylprop-2-enoic acid is sourced from PubChem (CID 68583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).