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

C23H37NO2 — CID 142371774

IUPACN-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide
SMILESC/C=C\C=C/C1=C(C)C(C(C)CCN(C)C=O)(C(CC)CCC)CC1=O
InChIInChI=1S/C23H37NO2/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/h7,10-11,13,17-18,20H,8-9,12,14-16H2,1-6H3/b10-7-,13-11-
InChIKeyLIESRQVQWKQVNI-BXUXAFCHSA-N
MW359.55 g/mol
LogP5.34
Rot. Bonds11

About 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

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 (PubChem CID 142371774) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide
PubChem CID142371774
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC NameN-[3-[1-hexan-3-yl-2-methyl-4-oxo-3-[(1Z,3Z)-penta-1,3-dienyl]cyclopent-2-en-1-yl]butyl]-N-methylformamide
SMILESC/C=C\C=C/C1=C(C)C(C(C)CCN(C)C=O)(C(CC)CCC)CC1=O
InChIInChI=1S/C23H37NO2/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/h7,10-11,13,17-18,20H,8-9,12,14-16H2,1-6H3/b10-7-,13-11-
InChIKeyLIESRQVQWKQVNI-BXUXAFCHSA-N
XLogP5.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.34
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 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 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
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
(2S)-2-cyclohexyl-N-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-N-methylpropanamide
CID 149031771
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C=C/C1=C(C)C(C(C)CCN(C)C=O)(C(CC)CCC)CC1=O.
What is the InChIKey of 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?
The InChIKey is LIESRQVQWKQVNI-BXUXAFCHSA-N. The full InChI is InChI=1S/C23H37NO2/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/h7,10-11,13,17-18,20H,8-9,12,14-16H2,1-6H3/b10-7-,13-11-.
What are the key properties of 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?
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 has a molecular weight of 359.55 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142371774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).