12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate

C17H26N2O3 — CID 90257331

IUPAC12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
SMILESN#C/C=C(/C#N)C(=O)OCCCCCCCCCCCCO
InChIInChI=1S/C17H26N2O3/c18-12-11-16(15-19)17(21)22-14-10-8-6-4-2-1-3-5-7-9-13-20/h11,20H,1-10,13-14H2/b16-11-
InChIKeyDHNABYVQGULLPE-WJDWOHSUSA-N
MW306.41 g/mol
LogP3.40
Rot. Bonds13

About 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate

12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate (PubChem CID 90257331) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate.

Molecular Properties

Compound Name12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
PubChem CID90257331
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
SMILESN#C/C=C(/C#N)C(=O)OCCCCCCCCCCCCO
InChIInChI=1S/C17H26N2O3/c18-12-11-16(15-19)17(21)22-14-10-8-6-4-2-1-3-5-7-9-13-20/h11,20H,1-10,13-14H2/b16-11-
InChIKeyDHNABYVQGULLPE-WJDWOHSUSA-N
XLogP3.40
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
6-hydroxyhexyl 3,3-dicyanoprop-2-enoate
CID 140735583
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
4-hydroxybutyl 3,3-dicyanoprop-2-enoate
CID 154194902
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
CID 101056880
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
2,3-dicyanoprop-2-enamide
CID 173308718

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate?
The IUPAC name of 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate (CID 90257331) is 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate.
What is the SMILES notation for 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate?
The canonical SMILES for 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate is N#C/C=C(/C#N)C(=O)OCCCCCCCCCCCCO.
What is the InChIKey of 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate?
The InChIKey is DHNABYVQGULLPE-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H26N2O3/c18-12-11-16(15-19)17(21)22-14-10-8-6-4-2-1-3-5-7-9-13-20/h11,20H,1-10,13-14H2/b16-11-.
What are the key properties of 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate?
12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate has a molecular weight of 306.41 g/mol, XLogP of 3.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate is sourced from PubChem (CID 90257331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).