4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile

C14H15NO — CID 143064305

IUPAC4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESC=C/C=C(O)\C=C/CC1=CCC(C#N)C=C1
InChIInChI=1S/C14H15NO/c1-2-4-14(16)6-3-5-12-7-9-13(11-15)10-8-12/h2-4,6-9,13,16H,1,5,10H2/b6-3-,14-4+
InChIKeyIBZRULUZCVOBOU-GMPRCLHUSA-N
MW213.28 g/mol
LogP3.59
Rot. Bonds4

About 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile

4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 143064305) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID143064305
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESC=C/C=C(O)\C=C/CC1=CCC(C#N)C=C1
InChIInChI=1S/C14H15NO/c1-2-4-14(16)6-3-5-12-7-9-13(11-15)10-8-12/h2-4,6-9,13,16H,1,5,10H2/b6-3-,14-4+
InChIKeyIBZRULUZCVOBOU-GMPRCLHUSA-N
XLogP3.59
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
CID 68324994
5-(5,6-Dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile
CID 70583218
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
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
CID 89101945
(1S)-4-hydroxycyclohexa-2,4-diene-1-carbonitrile
CID 118422939
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142
6-Hydroxy-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 135215340
(3Z,5E)-5-(5-hydroxycyclohepta-1,4,6-trien-1-yl)-2-methylidenehepta-3,5-dienenitrile
CID 141816605
(2E,3Z,7Z)-2-ethylidene-9-hydroxy-5,6-dimethylidenedeca-3,7,9-trienenitrile
CID 141816606
(4E,6Z)-5-hydroxy-3-methylcycloocta-1,4,6-triene-1-carbonitrile;propane
CID 141850315
(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile
CID 142283446

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile (CID 143064305) is 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile is C=C/C=C(O)\C=C/CC1=CCC(C#N)C=C1.
What is the InChIKey of 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is IBZRULUZCVOBOU-GMPRCLHUSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-4-14(16)6-3-5-12-7-9-13(11-15)10-8-12/h2-4,6-9,13,16H,1,5,10H2/b6-3-,14-4+.
What are the key properties of 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile?
4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E)-4-hydroxyhepta-2,4,6-trienyl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 143064305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).