methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate

C15H22O3 — CID 10966924

IUPACmethyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate
SMILESCCCCCC1=CCC(C)(/C=C/C(=O)OC)C1=O
InChIInChI=1S/C15H22O3/c1-4-5-6-7-12-8-10-15(2,14(12)17)11-9-13(16)18-3/h8-9,11H,4-7,10H2,1-3H3/b11-9+
InChIKeyGMBNMMRGAGPHPX-PKNBQFBNSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds6

About methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate

methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate (PubChem CID 10966924) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate
PubChem CID10966924
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate
SMILESCCCCCC1=CCC(C)(/C=C/C(=O)OC)C1=O
InChIInChI=1S/C15H22O3/c1-4-5-6-7-12-8-10-15(2,14(12)17)11-9-13(16)18-3/h8-9,11H,4-7,10H2,1-3H3/b11-9+
InChIKeyGMBNMMRGAGPHPX-PKNBQFBNSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isodehydroluffariellolide
CID 6450975
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9928019
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10021965
Methyl-4-oxoretinoate
CID 10381862
(E)-Methyl 4-cyclohexyl-4-oxobut-2-enoate
CID 12279310
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 19891744
methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 19891745
4-[4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 475336
methyl (E,6R)-2-methyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
CID 163013081
methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
CID 163013082
methyl (Z)-5-(2-oxocyclopentyl)pent-2-enoate
CID 10241777

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate (CID 10966924) is methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate is CCCCCC1=CCC(C)(/C=C/C(=O)OC)C1=O.
What is the InChIKey of methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate?
The InChIKey is GMBNMMRGAGPHPX-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-6-7-12-8-10-15(2,14(12)17)11-9-13(16)18-3/h8-9,11H,4-7,10H2,1-3H3/b11-9+.
What are the key properties of methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate?
methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate is sourced from PubChem (CID 10966924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).