(2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile

C14H15NO — CID 102424510

IUPAC(2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile
SMILESC[C@](O)(/C=C/c1ccccc1)C/C=C\C#N
InChIInChI=1S/C14H15NO/c1-14(16,10-5-6-12-15)11-9-13-7-3-2-4-8-13/h2-9,11,16H,10H2,1H3/b6-5-,11-9+/t14-/m1/s1
InChIKeyCISCZXCRWZOGNL-NJTRKQSOSA-N
MW213.28 g/mol
LogP2.92
Rot. Bonds4

About (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile

(2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile (PubChem CID 102424510) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile.

Molecular Properties

Compound Name(2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile
PubChem CID102424510
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile
SMILESC[C@](O)(/C=C/c1ccccc1)C/C=C\C#N
InChIInChI=1S/C14H15NO/c1-14(16,10-5-6-12-15)11-9-13-7-3-2-4-8-13/h2-9,11,16H,10H2,1H3/b6-5-,11-9+/t14-/m1/s1
InChIKeyCISCZXCRWZOGNL-NJTRKQSOSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-1-phenylpent-1-en-3-ol
CID 20841410
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
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ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
(E)-4-phenyl-2-trimethylsilylbut-3-en-2-ol
CID 102406299
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
3,3-dimethylbut-1-enylbenzene;1,2-xylene
CID 173385889
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
2-[2-[(E)-2-phenylethenyl]phenyl]propan-2-ol
CID 166436804
(E)-2-methyl-6-phenylhex-5-en-2-ol
CID 82468818
4-phenylbut-3-enoic acid;prop-2-enenitrile
CID 67360679
ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
CID 174594677
(Z)-1,1,3-triphenylprop-2-en-1-ol
CID 92856099

Frequently Asked Questions

What is the IUPAC name of (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile?
The IUPAC name of (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile (CID 102424510) is (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile.
What is the SMILES notation for (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile?
The canonical SMILES for (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile is C[C@](O)(/C=C/c1ccccc1)C/C=C\C#N.
What is the InChIKey of (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile?
The InChIKey is CISCZXCRWZOGNL-NJTRKQSOSA-N. The full InChI is InChI=1S/C14H15NO/c1-14(16,10-5-6-12-15)11-9-13-7-3-2-4-8-13/h2-9,11,16H,10H2,1H3/b6-5-,11-9+/t14-/m1/s1.
What are the key properties of (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile?
(2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile has a molecular weight of 213.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R,6E)-5-hydroxy-5-methyl-7-phenylhepta-2,6-dienenitrile is sourced from PubChem (CID 102424510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).