(Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal

C24H39NO2 — CID 135244431

IUPAC(Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal
SMILESCCCCC/C(C(=O)/C=C(\C=O)[C@@H]1C=C(C)CCC1C)=C(/C)NCC(C)C
InChIInChI=1S/C24H39NO2/c1-7-8-9-10-22(20(6)25-15-17(2)3)24(27)14-21(16-26)23-13-18(4)11-12-19(23)5/h13-14,16-17,19,23,25H,7-12,15H2,1-6H3/b21-14+,22-20+/t19?,23-/m1/s1
InChIKeyQFMOXIQXMQGSRY-JOGPYQLBSA-N
MW373.58 g/mol
LogP5.77
Rot. Bonds11

About (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal

(Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal (PubChem CID 135244431) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal.

Molecular Properties

Compound Name(Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal
PubChem CID135244431
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal
SMILESCCCCC/C(C(=O)/C=C(\C=O)[C@@H]1C=C(C)CCC1C)=C(/C)NCC(C)C
InChIInChI=1S/C24H39NO2/c1-7-8-9-10-22(20(6)25-15-17(2)3)24(27)14-21(16-26)23-13-18(4)11-12-19(23)5/h13-14,16-17,19,23,25H,7-12,15H2,1-6H3/b21-14+,22-20+/t19?,23-/m1/s1
InChIKeyQFMOXIQXMQGSRY-JOGPYQLBSA-N
XLogP5.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5E)-6-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-methylidene-5-(2-methylpropylamino)undeca-2,5-dien-2-ol
CID 135244424
1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
CID 70961210
3-but-1-en-2-yl-1,4-dimethylcyclohexene
CID 143054274
(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol
CID 155322270
4-hydroxy-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 126581927
4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118465242
N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide
CID 143986719
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
N-(2-bromo-2-cyclopropylethyl)dodecanamide
CID 114315926
N-(2-cyclopropyl-2-hydroxyethyl)nonanamide
CID 63294974
1-(4-methylpyrrolidin-3-yl)decan-1-one
CID 116572424
N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)propyl]octadecanamide
CID 177084896

Frequently Asked Questions

What is the IUPAC name of (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal?
The IUPAC name of (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal (CID 135244431) is (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal.
What is the SMILES notation for (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal?
The canonical SMILES for (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal is CCCCC/C(C(=O)/C=C(\C=O)[C@@H]1C=C(C)CCC1C)=C(/C)NCC(C)C.
What is the InChIKey of (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal?
The InChIKey is QFMOXIQXMQGSRY-JOGPYQLBSA-N. The full InChI is InChI=1S/C24H39NO2/c1-7-8-9-10-22(20(6)25-15-17(2)3)24(27)14-21(16-26)23-13-18(4)11-12-19(23)5/h13-14,16-17,19,23,25H,7-12,15H2,1-6H3/b21-14+,22-20+/t19?,23-/m1/s1.
What are the key properties of (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal?
(Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal has a molecular weight of 373.58 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5E)-2-[(1S)-3,6-dimethylcyclohex-2-en-1-yl]-5-[1-(2-methylpropylamino)ethylidene]-4-oxodec-2-enal is sourced from PubChem (CID 135244431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).