N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine

C17H33N — CID 88870595

IUPACN-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine
SMILESCCC/C=N/CC(C)C(/C=C\C(C)(C)C)C(C)C
InChIInChI=1S/C17H33N/c1-8-9-12-18-13-15(4)16(14(2)3)10-11-17(5,6)7/h10-12,14-16H,8-9,13H2,1-7H3/b11-10-,18-12+
InChIKeyKGSHKWYSQGRSBA-RDWZXGDNSA-N
MW251.46 g/mol
LogP5.37
Rot. Bonds7

About N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine

N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine (PubChem CID 88870595) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine.

Molecular Properties

Compound NameN-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine
PubChem CID88870595
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC NameN-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine
SMILESCCC/C=N/CC(C)C(/C=C\C(C)(C)C)C(C)C
InChIInChI=1S/C17H33N/c1-8-9-12-18-13-15(4)16(14(2)3)10-11-17(5,6)7/h10-12,14-16H,8-9,13H2,1-7H3/b11-10-,18-12+
InChIKeyKGSHKWYSQGRSBA-RDWZXGDNSA-N
XLogP5.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine?
The IUPAC name of N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine (CID 88870595) is N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine.
What is the SMILES notation for N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine?
The canonical SMILES for N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine is CCC/C=N/CC(C)C(/C=C\C(C)(C)C)C(C)C.
What is the InChIKey of N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine?
The InChIKey is KGSHKWYSQGRSBA-RDWZXGDNSA-N. The full InChI is InChI=1S/C17H33N/c1-8-9-12-18-13-15(4)16(14(2)3)10-11-17(5,6)7/h10-12,14-16H,8-9,13H2,1-7H3/b11-10-,18-12+.
What are the key properties of N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine?
N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine has a molecular weight of 251.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine is sourced from PubChem (CID 88870595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).