bis(2-oxooctyl) 2-methylidenebutanedioate

C21H34O6 — CID 139902508

IUPACbis(2-oxooctyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CCCCCC)C(=O)OCC(=O)CCCCCC
InChIInChI=1S/C21H34O6/c1-4-6-8-10-12-18(22)15-26-20(24)14-17(3)21(25)27-16-19(23)13-11-9-7-5-2/h3-16H2,1-2H3
InChIKeyCIDQUAGKWODKAY-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.10
Rot. Bonds17

About bis(2-oxooctyl) 2-methylidenebutanedioate

bis(2-oxooctyl) 2-methylidenebutanedioate (PubChem CID 139902508) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is bis(2-oxooctyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(2-oxooctyl) 2-methylidenebutanedioate
PubChem CID139902508
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Namebis(2-oxooctyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CCCCCC)C(=O)OCC(=O)CCCCCC
InChIInChI=1S/C21H34O6/c1-4-6-8-10-12-18(22)15-26-20(24)14-17(3)21(25)27-16-19(23)13-11-9-7-5-2/h3-16H2,1-2H3
InChIKeyCIDQUAGKWODKAY-UHFFFAOYSA-N
XLogP4.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
2-oxodecyl carbamate
CID 175306770
ethyl 2-methylideneicosanoate
CID 22336431
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 bis(2-oxooctyl) 2-methylidenebutanedioate?
The IUPAC name of bis(2-oxooctyl) 2-methylidenebutanedioate (CID 139902508) is bis(2-oxooctyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(2-oxooctyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(2-oxooctyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)CCCCCC)C(=O)OCC(=O)CCCCCC.
What is the InChIKey of bis(2-oxooctyl) 2-methylidenebutanedioate?
The InChIKey is CIDQUAGKWODKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-4-6-8-10-12-18(22)15-26-20(24)14-17(3)21(25)27-16-19(23)13-11-9-7-5-2/h3-16H2,1-2H3.
What are the key properties of bis(2-oxooctyl) 2-methylidenebutanedioate?
bis(2-oxooctyl) 2-methylidenebutanedioate has a molecular weight of 382.50 g/mol, XLogP of 4.10, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxooctyl) 2-methylidenebutanedioate is sourced from PubChem (CID 139902508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).