[4-(3-methylheptyl)phenyl] cyanate

C15H21NO — CID 146172291

IUPAC[4-(3-methylheptyl)phenyl] cyanate
SMILESCCCCC(C)CCc1ccc(OC#N)cc1
InChIInChI=1S/C15H21NO/c1-3-4-5-13(2)6-7-14-8-10-15(11-9-14)17-12-16/h8-11,13H,3-7H2,1-2H3
InChIKeyUXVLZAWRCUBYQP-UHFFFAOYSA-N
MW231.34 g/mol
LogP4.31
Rot. Bonds7

About [4-(3-methylheptyl)phenyl] cyanate

[4-(3-methylheptyl)phenyl] cyanate (PubChem CID 146172291) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is [4-(3-methylheptyl)phenyl] cyanate.

Molecular Properties

Compound Name[4-(3-methylheptyl)phenyl] cyanate
PubChem CID146172291
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name[4-(3-methylheptyl)phenyl] cyanate
SMILESCCCCC(C)CCc1ccc(OC#N)cc1
InChIInChI=1S/C15H21NO/c1-3-4-5-13(2)6-7-14-8-10-15(11-9-14)17-12-16/h8-11,13H,3-7H2,1-2H3
InChIKeyUXVLZAWRCUBYQP-UHFFFAOYSA-N
XLogP4.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
CID 153352200
4-(3-methyloctyl)benzonitrile
CID 142102737
[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
CID 23051751
4-[(3S)-3-methylheptyl]benzaldehyde
CID 89205133
[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
CID 154951702
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977
[4-(3-trimethoxysilylpropyl)phenyl] cyanate
CID 15405388
[4-(3-trichlorosilylpropyl)phenyl] cyanate
CID 22003246
3-methyl-5-(4-propan-2-yloxyphenyl)-N-propylpentan-1-amine
CID 65304249
[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate
CID 102021528
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
[4-(2-trichlorosilylpropyl)phenyl] cyanate
CID 22003189

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylheptyl)phenyl] cyanate?
The IUPAC name of [4-(3-methylheptyl)phenyl] cyanate (CID 146172291) is [4-(3-methylheptyl)phenyl] cyanate.
What is the SMILES notation for [4-(3-methylheptyl)phenyl] cyanate?
The canonical SMILES for [4-(3-methylheptyl)phenyl] cyanate is CCCCC(C)CCc1ccc(OC#N)cc1.
What is the InChIKey of [4-(3-methylheptyl)phenyl] cyanate?
The InChIKey is UXVLZAWRCUBYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-4-5-13(2)6-7-14-8-10-15(11-9-14)17-12-16/h8-11,13H,3-7H2,1-2H3.
What are the key properties of [4-(3-methylheptyl)phenyl] cyanate?
[4-(3-methylheptyl)phenyl] cyanate has a molecular weight of 231.34 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylheptyl)phenyl] cyanate is sourced from PubChem (CID 146172291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).