1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane

C23H42N2O2 — CID 145300688

IUPAC1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane
SMILESC=C/C=C(\C=C)C(CNC=O)NC(=O)CC.CC1CCCC(C)C1.CCC
InChIInChI=1S/C12H18N2O2.C8H16.C3H8/c1-4-7-10(5-2)11(8-13-9-15)14-12(16)6-3;1-7-4-3-5-8(2)6-7;1-3-2/h4-5,7,9,11H,1-2,6,8H2,3H3,(H,13,15)(H,14,16);7-8H,3-6H2,1-2H3;3H2,1-2H3/b10-7+;;
InChIKeyCJLXIDJNUNLGOH-WRQJSNHTSA-N
MW378.60 g/mol
LogP5.17
Rot. Bonds8

About 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane

1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane (PubChem CID 145300688) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane.

Molecular Properties

Compound Name1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane
PubChem CID145300688
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Name1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane
SMILESC=C/C=C(\C=C)C(CNC=O)NC(=O)CC.CC1CCCC(C)C1.CCC
InChIInChI=1S/C12H18N2O2.C8H16.C3H8/c1-4-7-10(5-2)11(8-13-9-15)14-12(16)6-3;1-7-4-3-5-8(2)6-7;1-3-2/h4-5,7,9,11H,1-2,6,8H2,3H3,(H,13,15)(H,14,16);7-8H,3-6H2,1-2H3;3H2,1-2H3/b10-7+;;
InChIKeyCJLXIDJNUNLGOH-WRQJSNHTSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
CID 143474945
1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene
CID 170590257
3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane
CID 170590259
N-[(3S,4E)-4-ethenyl-1-hydroxyhepta-4,6-dien-3-yl]acetamide
CID 142183456
N-[(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]formamide
CID 164901972
1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
N-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yl]propanamide
CID 5106343
N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide
CID 142080079
4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide
CID 143356334
ethane;methylcyclobutane;propane;prop-1-ene
CID 171536362
(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
CID 143971653

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane?
The IUPAC name of 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane (CID 145300688) is 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane.
What is the SMILES notation for 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane?
The canonical SMILES for 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane is C=C/C=C(\C=C)C(CNC=O)NC(=O)CC.CC1CCCC(C)C1.CCC.
What is the InChIKey of 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane?
The InChIKey is CJLXIDJNUNLGOH-WRQJSNHTSA-N. The full InChI is InChI=1S/C12H18N2O2.C8H16.C3H8/c1-4-7-10(5-2)11(8-13-9-15)14-12(16)6-3;1-7-4-3-5-8(2)6-7;1-3-2/h4-5,7,9,11H,1-2,6,8H2,3H3,(H,13,15)(H,14,16);7-8H,3-6H2,1-2H3;3H2,1-2H3/b10-7+;;.
What are the key properties of 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane?
1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane has a molecular weight of 378.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane is sourced from PubChem (CID 145300688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).