methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate

C9H13ClO3 — CID 11506683

IUPACmethyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate
SMILESCCC(=C\Cl)/C(=C/C(=O)OC)OC
InChIInChI=1S/C9H13ClO3/c1-4-7(6-10)8(12-2)5-9(11)13-3/h5-6H,4H2,1-3H3/b7-6+,8-5-
InChIKeyOKVHWMKSDPXPED-NGWHPUCNSA-N
MW204.65 g/mol
LogP2.22
Rot. Bonds4

About methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate

methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate (PubChem CID 11506683) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate
PubChem CID11506683
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Namemethyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate
SMILESCCC(=C\Cl)/C(=C/C(=O)OC)OC
InChIInChI=1S/C9H13ClO3/c1-4-7(6-10)8(12-2)5-9(11)13-3/h5-6H,4H2,1-3H3/b7-6+,8-5-
InChIKeyOKVHWMKSDPXPED-NGWHPUCNSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Chloromethyl)-4-methyl-2H-pyran-2-one
CID 14477905
5-But-2-enyl-4-methoxy-6-methylpyran-2-one
CID 86084829
Novaezelandin A
CID 101379190
6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
6-(3-Chloropropyl)-5-prop-2-enylpyran-2-one
CID 164687109
Pyrenocine F
CID 156583164
6-(Chloromethyl)-3,4-dimethylpyran-2-one
CID 13938708
3-(Chloromethyl)-4,6-dimethylpyran-2-one
CID 53634960
methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate
CID 138517173
6-chloro-4-methyl-8H-cyclohepta[b]pyran-2-one
CID 143310055
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
CID 143997241
1-Chloroprop-1-en-2-yl 2-methylhex-2-enoate
CID 175033773

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate?
The IUPAC name of methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate (CID 11506683) is methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate.
What is the SMILES notation for methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate?
The canonical SMILES for methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate is CCC(=C\Cl)/C(=C/C(=O)OC)OC.
What is the InChIKey of methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate?
The InChIKey is OKVHWMKSDPXPED-NGWHPUCNSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-4-7(6-10)8(12-2)5-9(11)13-3/h5-6H,4H2,1-3H3/b7-6+,8-5-.
What are the key properties of methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate?
methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate has a molecular weight of 204.65 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate is sourced from PubChem (CID 11506683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).