4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile

C16H17NO — CID 143140604

IUPAC4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile
SMILESC=C/C(=C\C(C)=C/C)OCc1ccc(C#N)cc1
InChIInChI=1S/C16H17NO/c1-4-13(3)10-16(5-2)18-12-15-8-6-14(11-17)7-9-15/h4-10H,2,12H2,1,3H3/b13-4-,16-10+
InChIKeyONVTZTCLDQKKLZ-FAXUQDOSSA-N
MW239.32 g/mol
LogP4.11
Rot. Bonds5

About 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile

4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile (PubChem CID 143140604) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile
PubChem CID143140604
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile
SMILESC=C/C(=C\C(C)=C/C)OCc1ccc(C#N)cc1
InChIInChI=1S/C16H17NO/c1-4-13(3)10-16(5-2)18-12-15-8-6-14(11-17)7-9-15/h4-10H,2,12H2,1,3H3/b13-4-,16-10+
InChIKeyONVTZTCLDQKKLZ-FAXUQDOSSA-N
XLogP4.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
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

1-methoxy-4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzene
CID 143140381
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
4-(2-oxobut-3-enyl)benzonitrile
CID 142778035
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
4-(propan-2-yloxymethyl)benzonitrile
CID 15647231
(4-cyanophenyl)methyl formate
CID 18398424
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane
CID 143570593
2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
CID 69304261
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile (CID 143140604) is 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile is C=C/C(=C\C(C)=C/C)OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile?
The InChIKey is ONVTZTCLDQKKLZ-FAXUQDOSSA-N. The full InChI is InChI=1S/C16H17NO/c1-4-13(3)10-16(5-2)18-12-15-8-6-14(11-17)7-9-15/h4-10H,2,12H2,1,3H3/b13-4-,16-10+.
What are the key properties of 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile?
4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile has a molecular weight of 239.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 143140604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).