(Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine

C31H53NO2 — CID 144950746

IUPAC(Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine
SMILESC#C.C/C=N/C.C=C(/C=C\C(=C/C)C(=O)CC1CCC(C(C)=O)CC1)CC.CCCCCCC
InChIInChI=1S/C19H28O2.C7H16.C3H7N.C2H2/c1-5-14(3)7-10-17(6-2)19(21)13-16-8-11-18(12-9-16)15(4)20;1-3-5-7-6-4-2;1-3-4-2;1-2/h6-7,10,16,18H,3,5,8-9,11-13H2,1-2,4H3;3-7H2,1-2H3;3H,1-2H3;1-2H/b10-7-,17-6+;;4-3+;
InChIKeyXCAPIWALVBFQHO-VIBQYXFASA-N
MW471.77 g/mol
LogP8.74
Rot. Bonds11

About (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine

(Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine (PubChem CID 144950746) has the molecular formula C31H53NO2 and a molecular weight of 471.77 g/mol. Its IUPAC name is (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine.

Molecular Properties

Compound Name(Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine
PubChem CID144950746
Molecular FormulaC31H53NO2
Molecular Weight471.77 g/mol
Exact Mass471.41
IUPAC Name(Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine
SMILESC#C.C/C=N/C.C=C(/C=C\C(=C/C)C(=O)CC1CCC(C(C)=O)CC1)CC.CCCCCCC
InChIInChI=1S/C19H28O2.C7H16.C3H7N.C2H2/c1-5-14(3)7-10-17(6-2)19(21)13-16-8-11-18(12-9-16)15(4)20;1-3-5-7-6-4-2;1-3-4-2;1-2/h6-7,10,16,18H,3,5,8-9,11-13H2,1-2,4H3;3-7H2,1-2H3;3H,1-2H3;1-2H/b10-7-,17-6+;;4-3+;
InChIKeyXCAPIWALVBFQHO-VIBQYXFASA-N
XLogP8.74
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-Diazooctadecan-2-yl)cyclohexa-2,4-dien-1-one
CID 88597171
2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one
CID 142897724
methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one
CID 144956130
(4E)-4-[2-[[(3E,5E,7E,8Z)-3-ethenyl-7-ethylidene-6-methyl-2-propan-2-ylideneundeca-3,5,8,10-tetraenylidene]amino]ethylidene]-6-ethyl-5-methylidenenonan-3-one
CID 144072099

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine?
The IUPAC name of (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine (CID 144950746) is (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine.
What is the SMILES notation for (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine?
The canonical SMILES for (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine is C#C.C/C=N/C.C=C(/C=C\C(=C/C)C(=O)CC1CCC(C(C)=O)CC1)CC.CCCCCCC.
What is the InChIKey of (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine?
The InChIKey is XCAPIWALVBFQHO-VIBQYXFASA-N. The full InChI is InChI=1S/C19H28O2.C7H16.C3H7N.C2H2/c1-5-14(3)7-10-17(6-2)19(21)13-16-8-11-18(12-9-16)15(4)20;1-3-5-7-6-4-2;1-3-4-2;1-2/h6-7,10,16,18H,3,5,8-9,11-13H2,1-2,4H3;3-7H2,1-2H3;3H,1-2H3;1-2H/b10-7-,17-6+;;4-3+;.
What are the key properties of (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine?
(Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine has a molecular weight of 471.77 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine is sourced from PubChem (CID 144950746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).