4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid

C28H43NO3 — CID 57307743

IUPAC4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
SMILESCCCCCCCOc1ccc(C2(C(=O)O)CCC(C#N)(CCCCCCC)CC2)cc1
InChIInChI=1S/C28H43NO3/c1-3-5-7-9-11-17-27(23-29)18-20-28(21-19-27,26(30)31)24-13-15-25(16-14-24)32-22-12-10-8-6-4-2/h13-16H,3-12,17-22H2,1-2H3,(H,30,31)
InChIKeyPTGPKRFMQQUWSV-UHFFFAOYSA-N
MW441.66 g/mol
LogP7.80
Rot. Bonds15

About 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid

4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid (PubChem CID 57307743) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
PubChem CID57307743
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
SMILESCCCCCCCOc1ccc(C2(C(=O)O)CCC(C#N)(CCCCCCC)CC2)cc1
InChIInChI=1S/C28H43NO3/c1-3-5-7-9-11-17-27(23-29)18-20-28(21-19-27,26(30)31)24-13-15-25(16-14-24)32-22-12-10-8-6-4-2/h13-16H,3-12,17-22H2,1-2H3,(H,30,31)
InChIKeyPTGPKRFMQQUWSV-UHFFFAOYSA-N
XLogP7.80
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
2-(4-cyano-4-pentylcyclohexyl)benzoic acid
CID 70441856
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid (CID 57307743) is 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid is CCCCCCCOc1ccc(C2(C(=O)O)CCC(C#N)(CCCCCCC)CC2)cc1.
What is the InChIKey of 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid?
The InChIKey is PTGPKRFMQQUWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO3/c1-3-5-7-9-11-17-27(23-29)18-20-28(21-19-27,26(30)31)24-13-15-25(16-14-24)32-22-12-10-8-6-4-2/h13-16H,3-12,17-22H2,1-2H3,(H,30,31).
What are the key properties of 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid?
4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid has a molecular weight of 441.66 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57307743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).