2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate

C16H25ClO6 — CID 102447588

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCOC(=O)CCCCl
InChIInChI=1S/C16H25ClO6/c1-13(2)16(20)23-12-11-22-14(18)7-4-3-5-10-21-15(19)8-6-9-17/h1,3-12H2,2H3
InChIKeyLPGHWVWJBSAXSC-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.77
Rot. Bonds13

About 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate

2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate (PubChem CID 102447588) has the molecular formula C16H25ClO6 and a molecular weight of 348.82 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
PubChem CID102447588
Molecular FormulaC16H25ClO6
Molecular Weight348.82 g/mol
Exact Mass348.13
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCOC(=O)CCCCl
InChIInChI=1S/C16H25ClO6/c1-13(2)16(20)23-12-11-22-14(18)7-4-3-5-10-21-15(19)8-6-9-17/h1,3-12H2,2H3
InChIKeyLPGHWVWJBSAXSC-UHFFFAOYSA-N
XLogP2.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate
CID 20811190
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 88981162
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate (CID 102447588) is 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate is C=C(C)C(=O)OCCOC(=O)CCCCCOC(=O)CCCCl.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate?
The InChIKey is LPGHWVWJBSAXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO6/c1-13(2)16(20)23-12-11-22-14(18)7-4-3-5-10-21-15(19)8-6-9-17/h1,3-12H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate?
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate has a molecular weight of 348.82 g/mol, XLogP of 2.77, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate is sourced from PubChem (CID 102447588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).