11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate

C18H34O2 — CID 164546841

IUPAC11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CCCCCCCC(C)(C)C
InChIInChI=1S/C18H34O2/c1-7-16(20-17(19)15(2)3)13-11-9-8-10-12-14-18(4,5)6/h16H,2,7-14H2,1,3-6H3
InChIKeyGBWUYULQEWLGCU-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.66
Rot. Bonds10

About 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate

11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate (PubChem CID 164546841) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
PubChem CID164546841
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CCCCCCCC(C)(C)C
InChIInChI=1S/C18H34O2/c1-7-16(20-17(19)15(2)3)13-11-9-8-10-12-14-18(4,5)6/h16H,2,7-14H2,1,3-6H3
InChIKeyGBWUYULQEWLGCU-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.66
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

14-(dimethylamino)tetradecan-3-yl 2-methylprop-2-enoate
CID 174290137
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
8-phenoxyoctan-3-yl 2-methylprop-2-enoate
CID 175400272
1,10,10,10-tetrafluorodecyl 2-methylprop-2-enoate
CID 141212931
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
1-dimethoxysilyldodecan-2-yl 2-methylprop-2-enoate
CID 175175896

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate (CID 164546841) is 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CCCCCCCC(C)(C)C.
What is the InChIKey of 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate?
The InChIKey is GBWUYULQEWLGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-7-16(20-17(19)15(2)3)13-11-9-8-10-12-14-18(4,5)6/h16H,2,7-14H2,1,3-6H3.
What are the key properties of 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate?
11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate has a molecular weight of 282.47 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 164546841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).