(3-cyano-2-methylprop-2-enyl) dodecanoate

C17H29NO2 — CID 71322626

IUPAC(3-cyano-2-methylprop-2-enyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)=CC#N
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-12-17(19)20-15-16(2)13-14-18/h13H,3-12,15H2,1-2H3
InChIKeyHSCMHGVLIZRGQS-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.92
Rot. Bonds12

About (3-cyano-2-methylprop-2-enyl) dodecanoate

(3-cyano-2-methylprop-2-enyl) dodecanoate (PubChem CID 71322626) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (3-cyano-2-methylprop-2-enyl) dodecanoate.

Molecular Properties

Compound Name(3-cyano-2-methylprop-2-enyl) dodecanoate
PubChem CID71322626
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(3-cyano-2-methylprop-2-enyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)=CC#N
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-12-17(19)20-15-16(2)13-14-18/h13H,3-12,15H2,1-2H3
InChIKeyHSCMHGVLIZRGQS-UHFFFAOYSA-N
XLogP4.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
CID 131841370
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
CID 6325128
[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate
CID 91748465
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
2-methylprop-2-enyl octadecanoate
CID 21312845
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-methylprop-2-enyl) dodecanoate?
The IUPAC name of (3-cyano-2-methylprop-2-enyl) dodecanoate (CID 71322626) is (3-cyano-2-methylprop-2-enyl) dodecanoate.
What is the SMILES notation for (3-cyano-2-methylprop-2-enyl) dodecanoate?
The canonical SMILES for (3-cyano-2-methylprop-2-enyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(C)=CC#N.
What is the InChIKey of (3-cyano-2-methylprop-2-enyl) dodecanoate?
The InChIKey is HSCMHGVLIZRGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-12-17(19)20-15-16(2)13-14-18/h13H,3-12,15H2,1-2H3.
What are the key properties of (3-cyano-2-methylprop-2-enyl) dodecanoate?
(3-cyano-2-methylprop-2-enyl) dodecanoate has a molecular weight of 279.42 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-methylprop-2-enyl) dodecanoate is sourced from PubChem (CID 71322626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).