methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate

C12H19ClO3 — CID 11218844

IUPACmethyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate
SMILESCOC(=O)/C(CCCCCCl)=C1\CCCO1
InChIInChI=1S/C12H19ClO3/c1-15-12(14)10(6-3-2-4-8-13)11-7-5-9-16-11/h2-9H2,1H3/b11-10+
InChIKeyQNUAZMWTDOWRMI-ZHACJKMWSA-N
MW246.73 g/mol
LogP3.02
Rot. Bonds6

About methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate

methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate (PubChem CID 11218844) has the molecular formula C12H19ClO3 and a molecular weight of 246.73 g/mol. Its IUPAC name is methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate.

Molecular Properties

Compound Namemethyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate
PubChem CID11218844
Molecular FormulaC12H19ClO3
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Namemethyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate
SMILESCOC(=O)/C(CCCCCCl)=C1\CCCO1
InChIInChI=1S/C12H19ClO3/c1-15-12(14)10(6-3-2-4-8-13)11-7-5-9-16-11/h2-9H2,1H3/b11-10+
InChIKeyQNUAZMWTDOWRMI-ZHACJKMWSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(oxolan-2-ylidene)octanoate
CID 11413783
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CID 11536072
methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
CID 11637342
3-(5-Chloropentyl)-4-methyl-2,5-furandione
CID 11378943
Ethyl 2-chlorocyclohexene-1-carboxylate
CID 130626954
Dipentyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260086
Dipropyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260087
Diethyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260088
Dibutyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 140260094
Tert-butyl 4-chloro-2-methylcyclohexene-1-carboxylate
CID 141754506
2-O-ethyl 1-O-methyl 3,6-dichlorocyclohexene-1,2-dicarboxylate
CID 151356741
4-butyl-3-chloro-2-pentyl-2H-furan-5-one
CID 11149239

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate?
The IUPAC name of methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate (CID 11218844) is methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate.
What is the SMILES notation for methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate?
The canonical SMILES for methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate is COC(=O)/C(CCCCCCl)=C1\CCCO1.
What is the InChIKey of methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate?
The InChIKey is QNUAZMWTDOWRMI-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H19ClO3/c1-15-12(14)10(6-3-2-4-8-13)11-7-5-9-16-11/h2-9H2,1H3/b11-10+.
What are the key properties of methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate?
methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate has a molecular weight of 246.73 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-7-chloro-2-(oxolan-2-ylidene)heptanoate is sourced from PubChem (CID 11218844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).