ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane

C30H57NO2 — CID 142371773

IUPACethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane
SMILESC/C=C\C=C/C1=C(C)C(C(C)CCN(C)C=O)(C(CC)CCC)CC1=O.CC.CC.CCC
InChIInChI=1S/C23H37NO2.C3H8.2C2H6/c1-7-10-11-13-21-19(5)23(16-22(21)26,20(9-3)12-8-2)18(4)14-15-24(6)17-25;1-3-2;2*1-2/h7,10-11,13,17-18,20H,8-9,12,14-16H2,1-6H3;3H2,1-2H3;2*1-2H3/b10-7-,13-11-;;;
InChIKeyBAKHFHYLRIUDOC-HRSAAHANSA-N
MW463.79 g/mol
LogP8.80
Rot. Bonds11

About ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane

ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane (PubChem CID 142371773) has the molecular formula C30H57NO2 and a molecular weight of 463.79 g/mol. Its IUPAC name is ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane.

Molecular Properties

Compound Nameethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane
PubChem CID142371773
Molecular FormulaC30H57NO2
Molecular Weight463.79 g/mol
Exact Mass463.44
IUPAC Nameethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane
SMILESC/C=C\C=C/C1=C(C)C(C(C)CCN(C)C=O)(C(CC)CCC)CC1=O.CC.CC.CCC
InChIInChI=1S/C23H37NO2.C3H8.2C2H6/c1-7-10-11-13-21-19(5)23(16-22(21)26,20(9-3)12-8-2)18(4)14-15-24(6)17-25;1-3-2;2*1-2/h7,10-11,13,17-18,20H,8-9,12,14-16H2,1-6H3;3H2,1-2H3;2*1-2H3/b10-7-,13-11-;;;
InChIKeyBAKHFHYLRIUDOC-HRSAAHANSA-N
XLogP8.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane with MolForge

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Related Compounds

(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
CID 10946553
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one
CID 11822686
N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide
CID 142235962
(2S)-2-cyclohexyl-N-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-N-methylpropanamide
CID 149031771
N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide
CID 142371774
(2S)-2-cyclohexyl-N-(2-cyclopenta-1,4-dien-1-yl-2-oxoethyl)-N-methylpropanamide
CID 158561638

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane?
The IUPAC name of ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane (CID 142371773) is ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane.
What is the SMILES notation for ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane?
The canonical SMILES for ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane is C/C=C\C=C/C1=C(C)C(C(C)CCN(C)C=O)(C(CC)CCC)CC1=O.CC.CC.CCC.
What is the InChIKey of ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane?
The InChIKey is BAKHFHYLRIUDOC-HRSAAHANSA-N. The full InChI is InChI=1S/C23H37NO2.C3H8.2C2H6/c1-7-10-11-13-21-19(5)23(16-22(21)26,20(9-3)12-8-2)18(4)14-15-24(6)17-25;1-3-2;2*1-2/h7,10-11,13,17-18,20H,8-9,12,14-16H2,1-6H3;3H2,1-2H3;2*1-2H3/b10-7-,13-11-;;;.
What are the key properties of ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane?
ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane has a molecular weight of 463.79 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide;propane is sourced from PubChem (CID 142371773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).