methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one

C21H32O3 — CID 144818111

IUPACmethyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
SMILESC/C=C\CCCC(=O)OC.CC/C=C\CCC/C=C1\CC=CC1=O
InChIInChI=1S/C13H18O.C8H14O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14;1-3-4-5-6-7-8(9)10-2/h3-4,8-9,11H,2,5-7,10H2,1H3;3-4H,5-7H2,1-2H3/b4-3-,12-9+;4-3-
InChIKeyDDTQFXWHIGWAGE-VUSMJZPPSA-N
MW332.48 g/mol
LogP5.48
Rot. Bonds9

About methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one

methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one (PubChem CID 144818111) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Namemethyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
PubChem CID144818111
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
SMILESC/C=C\CCCC(=O)OC.CC/C=C\CCC/C=C1\CC=CC1=O
InChIInChI=1S/C13H18O.C8H14O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14;1-3-4-5-6-7-8(9)10-2/h3-4,8-9,11H,2,5-7,10H2,1H3;3-4H,5-7H2,1-2H3/b4-3-,12-9+;4-3-
InChIKeyDDTQFXWHIGWAGE-VUSMJZPPSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z,1E)-1-(2-oxocyclopent-3-en-1-ylidene)oct-5-en-3-yl] (Z)-hept-5-enoate
CID 145374207
methyl (Z)-hept-5-enoate;(5E)-5-[5-(2-methylsulfanyl-1,3-thiazol-5-yl)pentylidene]cyclopent-2-en-1-one
CID 145374132
(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate
CID 145374158
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl undeca-5,9-dienoate
CID 57288687
methyl dodeca-6,9-dienoate
CID 123311078
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate
CID 144818188
methyl dec-5-enoate
CID 54534253
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
The IUPAC name of methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one (CID 144818111) is methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one.
What is the SMILES notation for methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
The canonical SMILES for methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one is C/C=C\CCCC(=O)OC.CC/C=C\CCC/C=C1\CC=CC1=O.
What is the InChIKey of methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
The InChIKey is DDTQFXWHIGWAGE-VUSMJZPPSA-N. The full InChI is InChI=1S/C13H18O.C8H14O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14;1-3-4-5-6-7-8(9)10-2/h3-4,8-9,11H,2,5-7,10H2,1H3;3-4H,5-7H2,1-2H3/b4-3-,12-9+;4-3-.
What are the key properties of methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one has a molecular weight of 332.48 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 144818111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).