butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane

C37H67NO2 — CID 176922313

IUPACbutane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane
SMILESC=C(C)C(=C/N(C)c1ccc(C)cc1)/C(C)=C\CC.CC.CCCC.CCCCCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H25N.C13H26O2.C4H10.C2H6/c1-7-8-16(5)18(14(2)3)13-19(6)17-11-9-15(4)10-12-17;1-6-7-8-9-11(2)10-12(14)15-13(3,4)5;1-3-4-2;1-2/h8-13H,2,7H2,1,3-6H3;11H,6-10H2,1-5H3;3-4H2,1-2H3;1-2H3/b16-8-,18-13-;;;
InChIKeyCLPRPGGKCXRNFI-WSOZRHNZSA-N
MW557.95 g/mol
LogP12.01
Rot. Bonds12

About butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane

butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane (PubChem CID 176922313) has the molecular formula C37H67NO2 and a molecular weight of 557.95 g/mol. Its IUPAC name is butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane.

Molecular Properties

Compound Namebutane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane
PubChem CID176922313
Molecular FormulaC37H67NO2
Molecular Weight557.95 g/mol
Exact Mass557.52
IUPAC Namebutane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane
SMILESC=C(C)C(=C/N(C)c1ccc(C)cc1)/C(C)=C\CC.CC.CCCC.CCCCCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H25N.C13H26O2.C4H10.C2H6/c1-7-8-16(5)18(14(2)3)13-19(6)17-11-9-15(4)10-12-17;1-6-7-8-9-11(2)10-12(14)15-13(3,4)5;1-3-4-2;1-2/h8-13H,2,7H2,1,3-6H3;11H,6-10H2,1-5H3;3-4H2,1-2H3;1-2H3/b16-8-,18-13-;;;
InChIKeyCLPRPGGKCXRNFI-WSOZRHNZSA-N
XLogP12.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.95
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate
CID 158309959
ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one
CID 143451902
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
butane;3-methyloctane;1,4-xylene
CID 144940276
tert-butyl (3S)-3-aminodecanoate
CID 165357180
butyl 3-methyldodecanoate
CID 88963101
(3Z,5Z)-5-tert-butyl-3-(N,4-dimethylanilino)octa-3,5-dien-2-one;ethane
CID 144527836

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane?
The IUPAC name of butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane (CID 176922313) is butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane.
What is the SMILES notation for butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane?
The canonical SMILES for butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane is C=C(C)C(=C/N(C)c1ccc(C)cc1)/C(C)=C\CC.CC.CCCC.CCCCCC(C)CC(=O)OC(C)(C)C.
What is the InChIKey of butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane?
The InChIKey is CLPRPGGKCXRNFI-WSOZRHNZSA-N. The full InChI is InChI=1S/C18H25N.C13H26O2.C4H10.C2H6/c1-7-8-16(5)18(14(2)3)13-19(6)17-11-9-15(4)10-12-17;1-6-7-8-9-11(2)10-12(14)15-13(3,4)5;1-3-4-2;1-2/h8-13H,2,7H2,1,3-6H3;11H,6-10H2,1-5H3;3-4H2,1-2H3;1-2H3/b16-8-,18-13-;;;.
What are the key properties of butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane?
butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane has a molecular weight of 557.95 g/mol, XLogP of 12.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 3-methyloctanoate;N,4-dimethyl-N-[(1Z,3Z)-3-methyl-2-prop-1-en-2-ylhexa-1,3-dienyl]aniline;ethane is sourced from PubChem (CID 176922313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).