ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide

C21H35NO — CID 142137416

IUPACethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
SMILESCC.CC.CC/C=C(\C=C/CC(=O)NC)C1=CC=C(C)CC=C1
InChIInChI=1S/C17H23NO.2C2H6/c1-4-7-15(10-6-11-17(19)18-3)16-9-5-8-14(2)12-13-16;2*1-2/h5-7,9-10,12-13H,4,8,11H2,1-3H3,(H,18,19);2*1-2H3/b10-6-,15-7+;;
InChIKeyXQGGSDQYKISZFO-LDTWFEDMSA-N
MW317.52 g/mol
LogP5.90
Rot. Bonds5

About ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide

ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide (PubChem CID 142137416) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide.

Molecular Properties

Compound Nameethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
PubChem CID142137416
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Nameethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
SMILESCC.CC.CC/C=C(\C=C/CC(=O)NC)C1=CC=C(C)CC=C1
InChIInChI=1S/C17H23NO.2C2H6/c1-4-7-15(10-6-11-17(19)18-3)16-9-5-8-14(2)12-13-16;2*1-2/h5-7,9-10,12-13H,4,8,11H2,1-3H3,(H,18,19);2*1-2H3/b10-6-,15-7+;;
InChIKeyXQGGSDQYKISZFO-LDTWFEDMSA-N
XLogP5.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
CID 142137417
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
CID 142851451
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanol
CID 153384449
4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene
CID 123987191
N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide
CID 143561422
(3Z)-N-methylhexa-3,5-dienamide
CID 90245827
N-methyl-4,4-diphenylbut-3-enamide
CID 10824648
(5S)-N,5-dimethyl-6-phenylhex-3-enamide
CID 57033478
1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol
CID 143041041
(1E,3E,4Z)-1-cyclopenta-1,3-dien-1-yl-N,2-dimethyl-3-propylidenehepta-1,4-dien-1-amine
CID 138463349
N-methylbut-3-enamide
CID 13113546
1-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 123336258

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide?
The IUPAC name of ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide (CID 142137416) is ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide.
What is the SMILES notation for ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide?
The canonical SMILES for ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide is CC.CC.CC/C=C(\C=C/CC(=O)NC)C1=CC=C(C)CC=C1.
What is the InChIKey of ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide?
The InChIKey is XQGGSDQYKISZFO-LDTWFEDMSA-N. The full InChI is InChI=1S/C17H23NO.2C2H6/c1-4-7-15(10-6-11-17(19)18-3)16-9-5-8-14(2)12-13-16;2*1-2/h5-7,9-10,12-13H,4,8,11H2,1-3H3,(H,18,19);2*1-2H3/b10-6-,15-7+;;.
What are the key properties of ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide?
ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide has a molecular weight of 317.52 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide is sourced from PubChem (CID 142137416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).