6-hydroxyhexyl 3,3-dicyanoprop-2-enoate

C11H14N2O3 — CID 140735583

IUPAC6-hydroxyhexyl 3,3-dicyanoprop-2-enoate
SMILESN#CC(C#N)=CC(=O)OCCCCCCO
InChIInChI=1S/C11H14N2O3/c12-8-10(9-13)7-11(15)16-6-4-2-1-3-5-14/h7,14H,1-6H2
InChIKeyJNYFHDVUGOGERY-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.06
Rot. Bonds7

About 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate

6-hydroxyhexyl 3,3-dicyanoprop-2-enoate (PubChem CID 140735583) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate.

Molecular Properties

Compound Name6-hydroxyhexyl 3,3-dicyanoprop-2-enoate
PubChem CID140735583
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name6-hydroxyhexyl 3,3-dicyanoprop-2-enoate
SMILESN#CC(C#N)=CC(=O)OCCCCCCO
InChIInChI=1S/C11H14N2O3/c12-8-10(9-13)7-11(15)16-6-4-2-1-3-5-14/h7,14H,1-6H2
InChIKeyJNYFHDVUGOGERY-UHFFFAOYSA-N
XLogP1.06
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'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

4-hydroxybutyl 3,3-dicyanoprop-2-enoate
CID 154194902
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
CID 90257331
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
decan-1-ol;decyl prop-2-enoate
CID 158001479
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
bis(5-hydroxypentyl) carbonate
CID 54559104

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate?
The IUPAC name of 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate (CID 140735583) is 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate.
What is the SMILES notation for 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate?
The canonical SMILES for 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate is N#CC(C#N)=CC(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate?
The InChIKey is JNYFHDVUGOGERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-8-10(9-13)7-11(15)16-6-4-2-1-3-5-14/h7,14H,1-6H2.
What are the key properties of 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate?
6-hydroxyhexyl 3,3-dicyanoprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 3,3-dicyanoprop-2-enoate is sourced from PubChem (CID 140735583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).