(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine

C18H31NO — CID 44626454

IUPAC(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)=N\OCCC(C)C
InChIInChI=1S/C18H31NO/c1-14(2)11-13-20-19-16(4)9-10-17-15(3)8-7-12-18(17,5)6/h8-10,14,17H,7,11-13H2,1-6H3/b10-9+,19-16-
InChIKeyPVNGFTGBTBRPCK-NYSNFYRHSA-N
MW277.45 g/mol
LogP5.36
Rot. Bonds6

About (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine

(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44626454) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44626454
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)=N\OCCC(C)C
InChIInChI=1S/C18H31NO/c1-14(2)11-13-20-19-16(4)9-10-17-15(3)8-7-12-18(17,5)6/h8-10,14,17H,7,11-13H2,1-6H3/b10-9+,19-16-
InChIKeyPVNGFTGBTBRPCK-NYSNFYRHSA-N
XLogP5.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.36
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine with MolForge

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Related Compounds

6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053
6-(3-methoxybut-1-enyl)-1,5,5-trimethylcyclohexene
CID 54139758
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
6-[(E)-3-methoxybut-1-enyl]-1,5,5-trimethylcyclohexene;methoxymethane
CID 70502775
(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
CID 11230369
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
CID 57134465
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
CID 21388154
(Z,3S)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-ol
CID 125183462
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431
N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide
CID 7860603
2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide
CID 7244982

Frequently Asked Questions

What is the IUPAC name of (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44626454) is (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CC1=CCCC(C)(C)C1/C=C/C(C)=N\OCCC(C)C.
What is the InChIKey of (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is PVNGFTGBTBRPCK-NYSNFYRHSA-N. The full InChI is InChI=1S/C18H31NO/c1-14(2)11-13-20-19-16(4)9-10-17-15(3)8-7-12-18(17,5)6/h8-10,14,17H,7,11-13H2,1-6H3/b10-9+,19-16-.
What are the key properties of (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 277.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44626454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).