(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile

C23H29NO — CID 143430486

IUPAC(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)c1ccc(C2CCC(OCCCC)CC2)cc1
InChIInChI=1S/C23H29NO/c1-4-5-16-25-23-14-12-22(13-15-23)21-10-8-20(9-11-21)19(3)7-6-18(2)17-24/h6-11,22-23H,2-5,12-16H2,1H3/b7-6-
InChIKeyIXGBKNDQYUNATG-SREVYHEPSA-N
MW335.49 g/mol
LogP6.18
Rot. Bonds8

About (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile

(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 143430486) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile
PubChem CID143430486
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)c1ccc(C2CCC(OCCCC)CC2)cc1
InChIInChI=1S/C23H29NO/c1-4-5-16-25-23-14-12-22(13-15-23)21-10-8-20(9-11-21)19(3)7-6-18(2)17-24/h6-11,22-23H,2-5,12-16H2,1H3/b7-6-
InChIKeyIXGBKNDQYUNATG-SREVYHEPSA-N
XLogP6.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile (CID 143430486) is (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C\C(=C)c1ccc(C2CCC(OCCCC)CC2)cc1.
What is the InChIKey of (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is IXGBKNDQYUNATG-SREVYHEPSA-N. The full InChI is InChI=1S/C23H29NO/c1-4-5-16-25-23-14-12-22(13-15-23)21-10-8-20(9-11-21)19(3)7-6-18(2)17-24/h6-11,22-23H,2-5,12-16H2,1H3/b7-6-.
What are the key properties of (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile?
(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 335.49 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 143430486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).