(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C25H35NO2 — CID 57203701

IUPAC(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCC1CCc2cc(C(=O)OC3CCC(C#N)CC3)ccc2C1
InChIInChI=1S/C25H35NO2/c1-2-3-4-5-6-7-19-8-11-22-17-23(13-12-21(22)16-19)25(27)28-24-14-9-20(18-26)10-15-24/h12-13,17,19-20,24H,2-11,14-16H2,1H3
InChIKeyYQPPSMQELYFRGX-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.39
Rot. Bonds8

About (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate

(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 57203701) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID57203701
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCC1CCc2cc(C(=O)OC3CCC(C#N)CC3)ccc2C1
InChIInChI=1S/C25H35NO2/c1-2-3-4-5-6-7-19-8-11-22-17-23(13-12-21(22)16-19)25(27)28-24-14-9-20(18-26)10-15-24/h12-13,17,19-20,24H,2-11,14-16H2,1H3
InChIKeyYQPPSMQELYFRGX-UHFFFAOYSA-N
XLogP6.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
ethyl 6-(aminomethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386072
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139877548
5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70559240
(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 141032924
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448

Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 57203701) is (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCCCCCCC1CCc2cc(C(=O)OC3CCC(C#N)CC3)ccc2C1.
What is the InChIKey of (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is YQPPSMQELYFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-2-3-4-5-6-7-19-8-11-22-17-23(13-12-21(22)16-19)25(27)28-24-14-9-20(18-26)10-15-24/h12-13,17,19-20,24H,2-11,14-16H2,1H3.
What are the key properties of (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 57203701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).