didodecyl 2-methyl-2-prop-1-enylpropanedioate

C31H58O4 — CID 140996079

IUPACdidodecyl 2-methyl-2-prop-1-enylpropanedioate
SMILESCC=CC(C)(C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C31H58O4/c1-5-8-10-12-14-16-18-20-22-24-27-34-29(32)31(4,26-7-3)30(33)35-28-25-23-21-19-17-15-13-11-9-6-2/h7,26H,5-6,8-25,27-28H2,1-4H3
InChIKeyDAHUNCOLZCKYTJ-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.50
Rot. Bonds25

About didodecyl 2-methyl-2-prop-1-enylpropanedioate

didodecyl 2-methyl-2-prop-1-enylpropanedioate (PubChem CID 140996079) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is didodecyl 2-methyl-2-prop-1-enylpropanedioate.

Molecular Properties

Compound Namedidodecyl 2-methyl-2-prop-1-enylpropanedioate
PubChem CID140996079
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Namedidodecyl 2-methyl-2-prop-1-enylpropanedioate
SMILESCC=CC(C)(C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C31H58O4/c1-5-8-10-12-14-16-18-20-22-24-27-34-29(32)31(4,26-7-3)30(33)35-28-25-23-21-19-17-15-13-11-9-6-2/h7,26H,5-6,8-25,27-28H2,1-4H3
InChIKeyDAHUNCOLZCKYTJ-UHFFFAOYSA-N
XLogP9.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944
undecyl 2-bromo-2-methylpropanoate
CID 87551125
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-methyl-2-prop-1-enylpropanedioate?
The IUPAC name of didodecyl 2-methyl-2-prop-1-enylpropanedioate (CID 140996079) is didodecyl 2-methyl-2-prop-1-enylpropanedioate.
What is the SMILES notation for didodecyl 2-methyl-2-prop-1-enylpropanedioate?
The canonical SMILES for didodecyl 2-methyl-2-prop-1-enylpropanedioate is CC=CC(C)(C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 2-methyl-2-prop-1-enylpropanedioate?
The InChIKey is DAHUNCOLZCKYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4/c1-5-8-10-12-14-16-18-20-22-24-27-34-29(32)31(4,26-7-3)30(33)35-28-25-23-21-19-17-15-13-11-9-6-2/h7,26H,5-6,8-25,27-28H2,1-4H3.
What are the key properties of didodecyl 2-methyl-2-prop-1-enylpropanedioate?
didodecyl 2-methyl-2-prop-1-enylpropanedioate has a molecular weight of 494.80 g/mol, XLogP of 9.50, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-methyl-2-prop-1-enylpropanedioate is sourced from PubChem (CID 140996079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).