bis(3-methylbut-3-enyl) dodecanedioate

C22H38O4 — CID 142394349

IUPACbis(3-methylbut-3-enyl) dodecanedioate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCC(=O)OCCC(=C)C
InChIInChI=1S/C22H38O4/c1-19(2)15-17-25-21(23)13-11-9-7-5-6-8-10-12-14-22(24)26-18-16-20(3)4/h1,3,5-18H2,2,4H3
InChIKeyNLCSPKZCNWQVKG-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.91
Rot. Bonds17

About bis(3-methylbut-3-enyl) dodecanedioate

bis(3-methylbut-3-enyl) dodecanedioate (PubChem CID 142394349) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is bis(3-methylbut-3-enyl) dodecanedioate.

Molecular Properties

Compound Namebis(3-methylbut-3-enyl) dodecanedioate
PubChem CID142394349
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namebis(3-methylbut-3-enyl) dodecanedioate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCC(=O)OCCC(=C)C
InChIInChI=1S/C22H38O4/c1-19(2)15-17-25-21(23)13-11-9-7-5-6-8-10-12-14-22(24)26-18-16-20(3)4/h1,3,5-18H2,2,4H3
InChIKeyNLCSPKZCNWQVKG-UHFFFAOYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
CID 91694577
1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate
CID 91694578
1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate
CID 91694480
3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
CID 89074046
2-methylprop-2-enyl octadecanoate
CID 21312845
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
dibutyl heptadecanedioate
CID 87117348
methyl 6-methylhept-6-enoate
CID 12590016
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-3-enyl) dodecanedioate?
The IUPAC name of bis(3-methylbut-3-enyl) dodecanedioate (CID 142394349) is bis(3-methylbut-3-enyl) dodecanedioate.
What is the SMILES notation for bis(3-methylbut-3-enyl) dodecanedioate?
The canonical SMILES for bis(3-methylbut-3-enyl) dodecanedioate is C=C(C)CCOC(=O)CCCCCCCCCCC(=O)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enyl) dodecanedioate?
The InChIKey is NLCSPKZCNWQVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-19(2)15-17-25-21(23)13-11-9-7-5-6-8-10-12-14-22(24)26-18-16-20(3)4/h1,3,5-18H2,2,4H3.
What are the key properties of bis(3-methylbut-3-enyl) dodecanedioate?
bis(3-methylbut-3-enyl) dodecanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.91, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-3-enyl) dodecanedioate is sourced from PubChem (CID 142394349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).