[2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine

C27H39NO — CID 170007265

IUPAC[2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine
SMILES[H]/N=C/c1cc(CC(=C)C/C=C\C(=C/C=C)OCCCCCCCCC)ccc1C
InChIInChI=1S/C27H39NO/c1-5-7-8-9-10-11-12-19-29-27(14-6-2)16-13-15-23(3)20-25-18-17-24(4)26(21-25)22-28/h6,13-14,16-18,21-22,28H,2-3,5,7-12,15,19-20H2,1,4H3/b16-13-,27-14+,28-22+
InChIKeyQVHYPTDLZASBEZ-LOZHOZMJSA-N
MW393.62 g/mol
LogP7.87
Rot. Bonds16

About [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine

[2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine (PubChem CID 170007265) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine.

Molecular Properties

Compound Name[2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine
PubChem CID170007265
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name[2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine
SMILES[H]/N=C/c1cc(CC(=C)C/C=C\C(=C/C=C)OCCCCCCCCC)ccc1C
InChIInChI=1S/C27H39NO/c1-5-7-8-9-10-11-12-19-29-27(14-6-2)16-13-15-23(3)20-25-18-17-24(4)26(21-25)22-28/h6,13-14,16-18,21-22,28H,2-3,5,7-12,15,19-20H2,1,4H3/b16-13-,27-14+,28-22+
InChIKeyQVHYPTDLZASBEZ-LOZHOZMJSA-N
XLogP7.87
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
CID 142260212
(5-butoxy-2-methylphenyl)methanimine
CID 168997524
3-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxypropan-1-ol
CID 142164581
1-methyl-4-(2-methylidenebutyl)-2-pent-4-enylbenzene
CID 142803791
[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate
CID 141066572
1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669
4-(hexoxymethyl)benzenecarboximidamide
CID 29003065
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine
CID 169229380
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
CID 91711218
4-O-(3,4-dimethylphenyl) 1-O-heptyl (E)-but-2-enedioate
CID 91711228

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine?
The IUPAC name of [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine (CID 170007265) is [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine.
What is the SMILES notation for [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine?
The canonical SMILES for [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine is [H]/N=C/c1cc(CC(=C)C/C=C\C(=C/C=C)OCCCCCCCCC)ccc1C.
What is the InChIKey of [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine?
The InChIKey is QVHYPTDLZASBEZ-LOZHOZMJSA-N. The full InChI is InChI=1S/C27H39NO/c1-5-7-8-9-10-11-12-19-29-27(14-6-2)16-13-15-23(3)20-25-18-17-24(4)26(21-25)22-28/h6,13-14,16-18,21-22,28H,2-3,5,7-12,15,19-20H2,1,4H3/b16-13-,27-14+,28-22+.
What are the key properties of [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine?
[2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine has a molecular weight of 393.62 g/mol, XLogP of 7.87, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine is sourced from PubChem (CID 170007265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).