diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate

C23H39BrO4 — CID 102364268

IUPACdiethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CCC(Br)=C(CCCC)CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H39BrO4/c1-7-11-13-19(14-12-8-2)20(24)15-16-23(17-18(5)6,21(25)27-9-3)22(26)28-10-4/h5,7-17H2,1-4,6H3
InChIKeyZMTBRSNDNKEGLD-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.87
Rot. Bonds15

About diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate

diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate (PubChem CID 102364268) has the molecular formula C23H39BrO4 and a molecular weight of 459.47 g/mol. Its IUPAC name is diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate
PubChem CID102364268
Molecular FormulaC23H39BrO4
Molecular Weight459.47 g/mol
Exact Mass458.20
IUPAC Namediethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CCC(Br)=C(CCCC)CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H39BrO4/c1-7-11-13-19(14-12-8-2)20(24)15-16-23(17-18(5)6,21(25)27-9-3)22(26)28-10-4/h5,7-17H2,1-4,6H3
InChIKeyZMTBRSNDNKEGLD-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
(Z)-6-bromo-5-butyldec-5-en-2-one
CID 101186070
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
The IUPAC name of diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate (CID 102364268) is diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate is C=C(C)CC(CCC(Br)=C(CCCC)CCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
The InChIKey is ZMTBRSNDNKEGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39BrO4/c1-7-11-13-19(14-12-8-2)20(24)15-16-23(17-18(5)6,21(25)27-9-3)22(26)28-10-4/h5,7-17H2,1-4,6H3.
What are the key properties of diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate has a molecular weight of 459.47 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-bromo-4-butyloct-3-enyl)-2-(2-methylprop-2-enyl)propanedioate is sourced from PubChem (CID 102364268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).