methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate

C12H21ClO3 — CID 88760904

IUPACmethyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate
SMILESCCCC/C(=C\OCCCCCl)C(=O)OC
InChIInChI=1S/C12H21ClO3/c1-3-4-7-11(12(14)15-2)10-16-9-6-5-8-13/h10H,3-9H2,1-2H3/b11-10+
InChIKeyBQGDXRQSVOFVGL-ZHACJKMWSA-N
MW248.75 g/mol
LogP3.27
Rot. Bonds9

About methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate

methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate (PubChem CID 88760904) has the molecular formula C12H21ClO3 and a molecular weight of 248.75 g/mol. Its IUPAC name is methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate
PubChem CID88760904
Molecular FormulaC12H21ClO3
Molecular Weight248.75 g/mol
Exact Mass248.12
IUPAC Namemethyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate
SMILESCCCC/C(=C\OCCCCCl)C(=O)OC
InChIInChI=1S/C12H21ClO3/c1-3-4-7-11(12(14)15-2)10-16-9-6-5-8-13/h10H,3-9H2,1-2H3/b11-10+
InChIKeyBQGDXRQSVOFVGL-ZHACJKMWSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

methyl (Z)-2-butylhept-2-enoate
CID 11550182
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
pentyl 5-chloropentanoate
CID 522389
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
11-chloroundecan-5-one
CID 162712825
4-O-(10-chlorodecyl) 1-O-decyl (E)-but-2-enedioate
CID 91692571
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
CID 91709936
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
methyl 4-butoxy-2-oxobut-3-enoate
CID 72805302
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate?
The IUPAC name of methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate (CID 88760904) is methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate.
What is the SMILES notation for methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate?
The canonical SMILES for methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate is CCCC/C(=C\OCCCCCl)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate?
The InChIKey is BQGDXRQSVOFVGL-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H21ClO3/c1-3-4-7-11(12(14)15-2)10-16-9-6-5-8-13/h10H,3-9H2,1-2H3/b11-10+.
What are the key properties of methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate?
methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate has a molecular weight of 248.75 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4-chlorobutoxymethylidene)hexanoate is sourced from PubChem (CID 88760904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).