decyl 2,3-dimethylbut-2-enoate

C16H30O2 — CID 146279966

IUPACdecyl 2,3-dimethylbut-2-enoate
SMILESCCCCCCCCCCOC(=O)C(C)=C(C)C
InChIInChI=1S/C16H30O2/c1-5-6-7-8-9-10-11-12-13-18-16(17)15(4)14(2)3/h5-13H2,1-4H3
InChIKeyJCIMCUGDHSSXEZ-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds10

About decyl 2,3-dimethylbut-2-enoate

decyl 2,3-dimethylbut-2-enoate (PubChem CID 146279966) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is decyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Namedecyl 2,3-dimethylbut-2-enoate
PubChem CID146279966
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namedecyl 2,3-dimethylbut-2-enoate
SMILESCCCCCCCCCCOC(=O)C(C)=C(C)C
InChIInChI=1S/C16H30O2/c1-5-6-7-8-9-10-11-12-13-18-16(17)15(4)14(2)3/h5-13H2,1-4H3
InChIKeyJCIMCUGDHSSXEZ-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
ditridecyl oxalate
CID 18377796
dodecyl 2,3-dimethylpent-2-enoate
CID 175923005
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
dioctyl 2-methyl-3-octylbut-2-enedioate
CID 173381297
octyl 3-ethyl-2-methylhex-2-enoate
CID 175495245
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of decyl 2,3-dimethylbut-2-enoate?
The IUPAC name of decyl 2,3-dimethylbut-2-enoate (CID 146279966) is decyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for decyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for decyl 2,3-dimethylbut-2-enoate is CCCCCCCCCCOC(=O)C(C)=C(C)C.
What is the InChIKey of decyl 2,3-dimethylbut-2-enoate?
The InChIKey is JCIMCUGDHSSXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-6-7-8-9-10-11-12-13-18-16(17)15(4)14(2)3/h5-13H2,1-4H3.
What are the key properties of decyl 2,3-dimethylbut-2-enoate?
decyl 2,3-dimethylbut-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 146279966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).