methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate

C13H19ClO2 — CID 155731518

IUPACmethyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate
SMILESCCC/C=C(Cl)/C(=C\C=C(C)C)C(=O)OC
InChIInChI=1S/C13H19ClO2/c1-5-6-7-12(14)11(13(15)16-4)9-8-10(2)3/h7-9H,5-6H2,1-4H3/b11-9+,12-7-
InChIKeyAXHRQJJZYDPTHK-WEYIAPCQSA-N
MW242.75 g/mol
LogP3.97
Rot. Bonds5

About methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate

methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate (PubChem CID 155731518) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate
PubChem CID155731518
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Namemethyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate
SMILESCCC/C=C(Cl)/C(=C\C=C(C)C)C(=O)OC
InChIInChI=1S/C13H19ClO2/c1-5-6-7-12(14)11(13(15)16-4)9-8-10(2)3/h7-9H,5-6H2,1-4H3/b11-9+,12-7-
InChIKeyAXHRQJJZYDPTHK-WEYIAPCQSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?
The IUPAC name of methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate (CID 155731518) is methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate.
What is the SMILES notation for methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?
The canonical SMILES for methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate is CCC/C=C(Cl)/C(=C\C=C(C)C)C(=O)OC.
What is the InChIKey of methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?
The InChIKey is AXHRQJJZYDPTHK-WEYIAPCQSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-5-6-7-12(14)11(13(15)16-4)9-8-10(2)3/h7-9H,5-6H2,1-4H3/b11-9+,12-7-.
What are the key properties of methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?
methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate has a molecular weight of 242.75 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate is sourced from PubChem (CID 155731518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).