methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate

C11H18O3 — CID 10954531

IUPACmethyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate
SMILESCOC(=O)/C(CC=C(C)C)=C(/C)OC
InChIInChI=1S/C11H18O3/c1-8(2)6-7-10(9(3)13-4)11(12)14-5/h6H,7H2,1-5H3/b10-9-
InChIKeyXNKYUAUNMRNQCB-KTKRTIGZSA-N
MW198.26 g/mol
LogP2.44
Rot. Bonds4

About methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate

methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate (PubChem CID 10954531) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate
PubChem CID10954531
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate
SMILESCOC(=O)/C(CC=C(C)C)=C(/C)OC
InChIInChI=1S/C11H18O3/c1-8(2)6-7-10(9(3)13-4)11(12)14-5/h6H,7H2,1-5H3/b10-9-
InChIKeyXNKYUAUNMRNQCB-KTKRTIGZSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2,3-dimethoxy-6-methylhepta-2,5-diene
CID 143074049
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methyl 6-methyl-3-oxohept-5-enoate
CID 10749667
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
methyl 2-(1-aminoethylidene)pent-4-enoate
CID 173444359
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
methyl (2E)-2-methoxy-3,7-dimethylocta-2,6-dienoate
CID 15935652
CID 87586544
CID 87586544
methyl (2Z)-2-(1-trimethylsilylethylidene)hexanoate
CID 102509976
dimethyl oxalate
CID 11120
(5E)-2,5-dimethylhepta-2,5-diene
CID 12688397

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate?
The IUPAC name of methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate (CID 10954531) is methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate.
What is the SMILES notation for methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate?
The canonical SMILES for methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate is COC(=O)/C(CC=C(C)C)=C(/C)OC.
What is the InChIKey of methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate?
The InChIKey is XNKYUAUNMRNQCB-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)6-7-10(9(3)13-4)11(12)14-5/h6H,7H2,1-5H3/b10-9-.
What are the key properties of methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate?
methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-methoxyethylidene)-5-methylhex-4-enoate is sourced from PubChem (CID 10954531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).