N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

C25H37NO — CID 56924115

IUPACN-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCCCCCC1(OCCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C25H37NO/c1-3-5-7-8-9-13-18-25(27-21-6-4-2)19-16-24(17-20-25)26-22-23-14-11-10-12-15-23/h10-12,14-17,19,22H,3-9,13,18,20-21H2,1-2H3/b26-22+
InChIKeyYVTOYKJXXDRAOS-XTCLZLMSSA-N
MW367.58 g/mol
LogP7.26
Rot. Bonds13

About N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 56924115) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID56924115
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC NameN-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCCCCCC1(OCCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C25H37NO/c1-3-5-7-8-9-13-18-25(27-21-6-4-2)19-16-24(17-20-25)26-22-23-14-11-10-12-15-23/h10-12,14-17,19,22H,3-9,13,18,20-21H2,1-2H3/b26-22+
InChIKeyYVTOYKJXXDRAOS-XTCLZLMSSA-N
XLogP7.26
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 56924115) is N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCCCCCCCC1(OCCCC)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is YVTOYKJXXDRAOS-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H37NO/c1-3-5-7-8-9-13-18-25(27-21-6-4-2)19-16-24(17-20-25)26-22-23-14-11-10-12-15-23/h10-12,14-17,19,22H,3-9,13,18,20-21H2,1-2H3/b26-22+.
What are the key properties of N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 367.58 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-4-octylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 56924115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).