5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile

C14H15NO — CID 15174677

IUPAC5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile
SMILESC=C=C(CCCC#N)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H15NO/c1-2-12(8-6-7-11-15)14(16)13-9-4-3-5-10-13/h3-5,9-10,14,16H,1,6-8H2/t14-/m1/s1
InChIKeyNAYCGENIDPMRIA-CQSZACIVSA-N
MW213.28 g/mol
LogP3.13
Rot. Bonds5

About 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile

5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile (PubChem CID 15174677) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile.

Molecular Properties

Compound Name5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile
PubChem CID15174677
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile
SMILESC=C=C(CCCC#N)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H15NO/c1-2-12(8-6-7-11-15)14(16)13-9-4-3-5-10-13/h3-5,9-10,14,16H,1,6-8H2/t14-/m1/s1
InChIKeyNAYCGENIDPMRIA-CQSZACIVSA-N
XLogP3.13
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile?
The IUPAC name of 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile (CID 15174677) is 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile.
What is the SMILES notation for 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile?
The canonical SMILES for 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile is C=C=C(CCCC#N)[C@@H](O)c1ccccc1.
What is the InChIKey of 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile?
The InChIKey is NAYCGENIDPMRIA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-12(8-6-7-11-15)14(16)13-9-4-3-5-10-13/h3-5,9-10,14,16H,1,6-8H2/t14-/m1/s1.
What are the key properties of 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile?
5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile has a molecular weight of 213.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-hydroxy(phenyl)methyl]hepta-5,6-dienenitrile is sourced from PubChem (CID 15174677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).