1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine

C19H29N — CID 166804761

IUPAC1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine
SMILESCC=CC(C)(/C=C\C)C1CC=CC=C1/C(C)=N/C(C)C
InChIInChI=1S/C19H29N/c1-7-13-19(6,14-8-2)18-12-10-9-11-17(18)16(5)20-15(3)4/h7-11,13-15,18H,12H2,1-6H3/b13-7-,14-8?,20-16+
InChIKeyDGXXOYBOENVNJK-KGTXSSOMSA-N
MW271.45 g/mol
LogP5.52
Rot. Bonds5

About 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine

1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine (PubChem CID 166804761) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine.

Molecular Properties

Compound Name1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine
PubChem CID166804761
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine
SMILESCC=CC(C)(/C=C\C)C1CC=CC=C1/C(C)=N/C(C)C
InChIInChI=1S/C19H29N/c1-7-13-19(6,14-8-2)18-12-10-9-11-17(18)16(5)20-15(3)4/h7-11,13-15,18H,12H2,1-6H3/b13-7-,14-8?,20-16+
InChIKeyDGXXOYBOENVNJK-KGTXSSOMSA-N
XLogP5.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 55.52
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 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine?
The IUPAC name of 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine (CID 166804761) is 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine.
What is the SMILES notation for 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine?
The canonical SMILES for 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine is CC=CC(C)(/C=C\C)C1CC=CC=C1/C(C)=N/C(C)C.
What is the InChIKey of 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine?
The InChIKey is DGXXOYBOENVNJK-KGTXSSOMSA-N. The full InChI is InChI=1S/C19H29N/c1-7-13-19(6,14-8-2)18-12-10-9-11-17(18)16(5)20-15(3)4/h7-11,13-15,18H,12H2,1-6H3/b13-7-,14-8?,20-16+.
What are the key properties of 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine?
1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine has a molecular weight of 271.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5Z)-4-methylhepta-2,5-dien-4-yl]cyclohexa-1,3-dien-1-yl]-N-propan-2-ylethanimine is sourced from PubChem (CID 166804761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).