2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one

C26H38INO — CID 142019991

IUPAC2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one
SMILESC=C(CCC(CCCC)C(=O)C1=CCC=CC1)N(CCC)C1=C(C)CCC(I)=C1
InChIInChI=1S/C26H38INO/c1-5-7-11-23(26(29)22-12-9-8-10-13-22)16-15-21(4)28(18-6-2)25-19-24(27)17-14-20(25)3/h8-9,13,19,23H,4-7,10-12,14-18H2,1-3H3
InChIKeyJCFHZDNMWIUSCN-UHFFFAOYSA-N
MW507.50 g/mol
LogP8.03
Rot. Bonds12

About 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one

2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one (PubChem CID 142019991) has the molecular formula C26H38INO and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one.

Molecular Properties

Compound Name2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one
PubChem CID142019991
Molecular FormulaC26H38INO
Molecular Weight507.50 g/mol
Exact Mass507.20
IUPAC Name2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one
SMILESC=C(CCC(CCCC)C(=O)C1=CCC=CC1)N(CCC)C1=C(C)CCC(I)=C1
InChIInChI=1S/C26H38INO/c1-5-7-11-23(26(29)22-12-9-8-10-13-22)16-15-21(4)28(18-6-2)25-19-24(27)17-14-20(25)3/h8-9,13,19,23H,4-7,10-12,14-18H2,1-3H3
InChIKeyJCFHZDNMWIUSCN-UHFFFAOYSA-N
XLogP8.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[1-Cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one
CID 90886620
1-[4-(6,7-Dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one
CID 123532213
6-[1-[Cyclohexyl(methyl)amino]ethenyl]-5-ethenyl-3-methylidene-3a,4-dihydroinden-1-one
CID 130435851
[4-[But-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone
CID 143986099
(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one
CID 163490391
[5-[Ethyl(methyl)amino]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-[4-[ethyl(methyl)amino]cyclohexa-2,4-dien-1-yl]methanone
CID 164139747
Cyclohexyl-(1-ethyl-2-methylidene-3-pyridinyl)methanone
CID 142870105
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylidene-1-methyl-6-(2-methylbutyl)piperidin-4-one
CID 144493603
1-But-1-en-2-yl-4-ethyl-3,3-dimethyl-6-[(4-methylcyclohexyl)methyl]-2,4-dihydroindol-5-one
CID 170602995

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one?
The IUPAC name of 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one (CID 142019991) is 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one.
What is the SMILES notation for 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one?
The canonical SMILES for 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one is C=C(CCC(CCCC)C(=O)C1=CCC=CC1)N(CCC)C1=C(C)CCC(I)=C1.
What is the InChIKey of 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one?
The InChIKey is JCFHZDNMWIUSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38INO/c1-5-7-11-23(26(29)22-12-9-8-10-13-22)16-15-21(4)28(18-6-2)25-19-24(27)17-14-20(25)3/h8-9,13,19,23H,4-7,10-12,14-18H2,1-3H3.
What are the key properties of 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one?
2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one has a molecular weight of 507.50 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one is sourced from PubChem (CID 142019991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).