ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile

C15H21NO — CID 143794630

IUPACethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile
SMILESC=C(O)/C=C\C(=C)/C(C)=C/C=C(\C)C#N.CC
InChIInChI=1S/C13H15NO.C2H6/c1-10(9-14)5-6-11(2)12(3)7-8-13(4)15;1-2/h5-8,15H,3-4H2,1-2H3;1-2H3/b8-7-,10-5+,11-6+;
InChIKeyAPWYTEHTNLELHB-YLWACBRQSA-N
MW231.34 g/mol
LogP4.61
Rot. Bonds4

About ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile

ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile (PubChem CID 143794630) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile.

Molecular Properties

Compound Nameethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile
PubChem CID143794630
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Nameethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile
SMILESC=C(O)/C=C\C(=C)/C(C)=C/C=C(\C)C#N.CC
InChIInChI=1S/C13H15NO.C2H6/c1-10(9-14)5-6-11(2)12(3)7-8-13(4)15;1-2/h5-8,15H,3-4H2,1-2H3;1-2H3/b8-7-,10-5+,11-6+;
InChIKeyAPWYTEHTNLELHB-YLWACBRQSA-N
XLogP4.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,7E,11E)-7,11-difluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
CID 145464096
(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
CID 145464183
(E)-2-hydroxy-2-methylhept-3-enenitrile
CID 134963677
2-Hydroxy-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
CID 68324994
4-Hydroxy-2-(1-methylethyl)-5,9,13-trimethyl-2,4,8,12-tetradecatetraenenitrile
CID 86747213
(2E,4Z,8E)-4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
CID 88462042
(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
CID 88580927
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
CID 89101945
(E)-2-(1-hydroxyethenyl)-4,4-dimethylpent-2-enenitrile
CID 90452512
2-(4-Hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 91343811
(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
CID 118928177
(3Z)-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 126723082

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile?
The IUPAC name of ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile (CID 143794630) is ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile.
What is the SMILES notation for ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile?
The canonical SMILES for ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile is C=C(O)/C=C\C(=C)/C(C)=C/C=C(\C)C#N.CC.
What is the InChIKey of ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile?
The InChIKey is APWYTEHTNLELHB-YLWACBRQSA-N. The full InChI is InChI=1S/C13H15NO.C2H6/c1-10(9-14)5-6-11(2)12(3)7-8-13(4)15;1-2/h5-8,15H,3-4H2,1-2H3;1-2H3/b8-7-,10-5+,11-6+;.
What are the key properties of ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile?
ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile has a molecular weight of 231.34 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile is sourced from PubChem (CID 143794630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).