1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one

C30H47NO — CID 123787243

IUPAC1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one
SMILESCCCC(CCCCNCC=CC1=CCC=CC(C)C=C1)CCCC(=O)C1CC=CCC1
InChIInChI=1S/C30H47NO/c1-3-13-27(17-11-21-30(32)29-19-5-4-6-20-29)16-9-10-24-31-25-12-18-28-15-8-7-14-26(2)22-23-28/h4-5,7,12,14-15,18,22-23,26-27,29,31H,3,6,8-11,13,16-17,19-21,24-25H2,1-2H3
InChIKeyJTZVYLNRQWHIEE-UHFFFAOYSA-N
MW437.71 g/mol
LogP7.89
Rot. Bonds15

About 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one

1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one (PubChem CID 123787243) has the molecular formula C30H47NO and a molecular weight of 437.71 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one
PubChem CID123787243
Molecular FormulaC30H47NO
Molecular Weight437.71 g/mol
Exact Mass437.37
IUPAC Name1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one
SMILESCCCC(CCCCNCC=CC1=CCC=CC(C)C=C1)CCCC(=O)C1CC=CCC1
InChIInChI=1S/C30H47NO/c1-3-13-27(17-11-21-30(32)29-19-5-4-6-20-29)16-9-10-24-31-25-12-18-28-15-8-7-14-26(2)22-23-28/h4-5,7,12,14-15,18,22-23,26-27,29,31H,3,6,8-11,13,16-17,19-21,24-25H2,1-2H3
InChIKeyJTZVYLNRQWHIEE-UHFFFAOYSA-N
XLogP7.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
CID 85426238
1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione
CID 135225668
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]tetradecanamide
CID 91376598
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide
CID 91402828
(7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one
CID 147862738
N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
CID 11179990
4-(7-Butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
CID 58445888
(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409622
(4S)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409624
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CID 67843559
(E)-1-(azepan-4-yl)dodec-10-en-1-one
CID 67914879
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CID 67914882

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one?
The IUPAC name of 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one (CID 123787243) is 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one?
The canonical SMILES for 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one is CCCC(CCCCNCC=CC1=CCC=CC(C)C=C1)CCCC(=O)C1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one?
The InChIKey is JTZVYLNRQWHIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO/c1-3-13-27(17-11-21-30(32)29-19-5-4-6-20-29)16-9-10-24-31-25-12-18-28-15-8-7-14-26(2)22-23-28/h4-5,7,12,14-15,18,22-23,26-27,29,31H,3,6,8-11,13,16-17,19-21,24-25H2,1-2H3.
What are the key properties of 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one?
1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one has a molecular weight of 437.71 g/mol, XLogP of 7.89, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-9-[3-(6-methylcycloocta-1,4,7-trien-1-yl)prop-2-enylamino]-5-propylnonan-1-one is sourced from PubChem (CID 123787243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).