1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid

C34H57BrO12 — CID 167533250

IUPAC1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)O.C=C(CC(=O)OCCCCCCCC)C(=O)OC(C)OC(C)=O.CC(=O)OC(C)Br
InChIInChI=1S/C17H28O6.C13H22O4.C4H7BrO2/c1-5-6-7-8-9-10-11-21-16(19)12-13(2)17(20)23-15(4)22-14(3)18;1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16;1-3(5)7-4(2)6/h15H,2,5-12H2,1,3-4H3;2-10H2,1H3,(H,15,16);3H,1-2H3
InChIKeyAGFFIPNDSFVDTJ-UHFFFAOYSA-N
MW737.72 g/mol
LogP7.50
Rot. Bonds23

About 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid

1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid (PubChem CID 167533250) has the molecular formula C34H57BrO12 and a molecular weight of 737.72 g/mol. Its IUPAC name is 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid
PubChem CID167533250
Molecular FormulaC34H57BrO12
Molecular Weight737.72 g/mol
Exact Mass736.30
IUPAC Name1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)O.C=C(CC(=O)OCCCCCCCC)C(=O)OC(C)OC(C)=O.CC(=O)OC(C)Br
InChIInChI=1S/C17H28O6.C13H22O4.C4H7BrO2/c1-5-6-7-8-9-10-11-21-16(19)12-13(2)17(20)23-15(4)22-14(3)18;1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16;1-3(5)7-4(2)6/h15H,2,5-12H2,1,3-4H3;2-10H2,1H3,(H,15,16);3H,1-2H3
InChIKeyAGFFIPNDSFVDTJ-UHFFFAOYSA-N
XLogP7.50
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
CID 175436022
decyl 3-acetyloxybutanoate
CID 162352833
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
CID 100943063
(2S)-1-[2-(2-methylidene-4-octoxy-4-oxobutanoyl)oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 155255394
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid?
The IUPAC name of 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid (CID 167533250) is 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid.
What is the SMILES notation for 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid?
The canonical SMILES for 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid is C=C(CC(=O)OCCCCCCCC)C(=O)O.C=C(CC(=O)OCCCCCCCC)C(=O)OC(C)OC(C)=O.CC(=O)OC(C)Br.
What is the InChIKey of 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid?
The InChIKey is AGFFIPNDSFVDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6.C13H22O4.C4H7BrO2/c1-5-6-7-8-9-10-11-21-16(19)12-13(2)17(20)23-15(4)22-14(3)18;1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16;1-3(5)7-4(2)6/h15H,2,5-12H2,1,3-4H3;2-10H2,1H3,(H,15,16);3H,1-2H3.
What are the key properties of 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid?
1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid has a molecular weight of 737.72 g/mol, XLogP of 7.50, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-acetyloxyethyl) 4-O-octyl 2-methylidenebutanedioate;1-bromoethyl acetate;2-methylidene-4-octoxy-4-oxobutanoic acid is sourced from PubChem (CID 167533250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).