2-methylpropyl (E)-3-cycloheptylprop-2-enoate

C14H24O2 — CID 11629960

IUPAC2-methylpropyl (E)-3-cycloheptylprop-2-enoate
SMILESCC(C)COC(=O)/C=C/C1CCCCCC1
InChIInChI=1S/C14H24O2/c1-12(2)11-16-14(15)10-9-13-7-5-3-4-6-8-13/h9-10,12-13H,3-8,11H2,1-2H3/b10-9+
InChIKeyZTIOTVVTGCTRCH-MDZDMXLPSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds4

About 2-methylpropyl (E)-3-cycloheptylprop-2-enoate

2-methylpropyl (E)-3-cycloheptylprop-2-enoate (PubChem CID 11629960) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-cycloheptylprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-cycloheptylprop-2-enoate
PubChem CID11629960
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-methylpropyl (E)-3-cycloheptylprop-2-enoate
SMILESCC(C)COC(=O)/C=C/C1CCCCCC1
InChIInChI=1S/C14H24O2/c1-12(2)11-16-14(15)10-9-13-7-5-3-4-6-8-13/h9-10,12-13H,3-8,11H2,1-2H3/b10-9+
InChIKeyZTIOTVVTGCTRCH-MDZDMXLPSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (E)-3-(4-formylcyclohexyl)prop-2-enoate
CID 143209591
propyl (E)-3-cyclohexylprop-2-enoate
CID 10750409
propyl (E)-3-cyclopentylprop-2-enoate
CID 10679014
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
(E)-1-cyclohexyl-5-methylhex-1-en-3-one
CID 11333035
prop-2-enyl (E)-3-cyclopentylprop-2-enoate
CID 11687001
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
(E)-1-cyclohexylhex-1-en-3-one
CID 14869895
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
3-cyclohexylprop-2-enamide
CID 54292987
2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-cycloheptylprop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-3-cycloheptylprop-2-enoate (CID 11629960) is 2-methylpropyl (E)-3-cycloheptylprop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-cycloheptylprop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-cycloheptylprop-2-enoate is CC(C)COC(=O)/C=C/C1CCCCCC1.
What is the InChIKey of 2-methylpropyl (E)-3-cycloheptylprop-2-enoate?
The InChIKey is ZTIOTVVTGCTRCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H24O2/c1-12(2)11-16-14(15)10-9-13-7-5-3-4-6-8-13/h9-10,12-13H,3-8,11H2,1-2H3/b10-9+.
What are the key properties of 2-methylpropyl (E)-3-cycloheptylprop-2-enoate?
2-methylpropyl (E)-3-cycloheptylprop-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-cycloheptylprop-2-enoate is sourced from PubChem (CID 11629960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).