1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one

C17H29NO — CID 91480163

IUPAC1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(N(CC)CC)C=CC=CC1
InChIInChI=1S/C17H29NO/c1-4-7-8-10-13-16(19)17(18(5-2)6-3)14-11-9-12-15-17/h9,11-12,14H,4-8,10,13,15H2,1-3H3
InChIKeyGQFUQEMZPHFLHV-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.12
Rot. Bonds9

About 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one

1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one (PubChem CID 91480163) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one
PubChem CID91480163
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(N(CC)CC)C=CC=CC1
InChIInChI=1S/C17H29NO/c1-4-7-8-10-13-16(19)17(18(5-2)6-3)14-11-9-12-15-17/h9,11-12,14H,4-8,10,13,15H2,1-3H3
InChIKeyGQFUQEMZPHFLHV-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one?
The IUPAC name of 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one (CID 91480163) is 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one.
What is the SMILES notation for 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one?
The canonical SMILES for 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one is CCCCCCC(=O)C1(N(CC)CC)C=CC=CC1.
What is the InChIKey of 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one?
The InChIKey is GQFUQEMZPHFLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-4-7-8-10-13-16(19)17(18(5-2)6-3)14-11-9-12-15-17/h9,11-12,14H,4-8,10,13,15H2,1-3H3.
What are the key properties of 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one?
1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one has a molecular weight of 263.42 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one is sourced from PubChem (CID 91480163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).