tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate

C30H46N2O3 — CID 138642455

IUPACtert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate
SMILESC/C=C(\C=C(\C)C=O)C(=N/c1cc(CNC(CC(C)C)C(=O)OC(C)(C)C)ccc1C)/C(C)CC
InChIInChI=1S/C30H46N2O3/c1-11-22(6)28(25(12-2)16-21(5)19-33)32-26-17-24(14-13-23(26)7)18-31-27(15-20(3)4)29(34)35-30(8,9)10/h12-14,16-17,19-20,22,27,31H,11,15,18H2,1-10H3/b21-16-,25-12+,32-28+
InChIKeyBFYCYNOAWNBPCG-ZLRUGWOISA-N
MW482.71 g/mol
LogP7.05
Rot. Bonds12

About tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate

tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate (PubChem CID 138642455) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate
PubChem CID138642455
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Nametert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate
SMILESC/C=C(\C=C(\C)C=O)C(=N/c1cc(CNC(CC(C)C)C(=O)OC(C)(C)C)ccc1C)/C(C)CC
InChIInChI=1S/C30H46N2O3/c1-11-22(6)28(25(12-2)16-21(5)19-33)32-26-17-24(14-13-23(26)7)18-31-27(15-20(3)4)29(34)35-30(8,9)10/h12-14,16-17,19-20,22,27,31H,11,15,18H2,1-10H3/b21-16-,25-12+,32-28+
InChIKeyBFYCYNOAWNBPCG-ZLRUGWOISA-N
XLogP7.05
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate with MolForge

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Related Compounds

tert-butyl 2-[[3-[[(Z,4E)-4-(dimethylaminomethylidene)-2,6-dimethyl-7-oxohept-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-3-hydroxybutanoate
CID 139566676
cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate
CID 138642447
2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol
CID 145155125
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 71919225
tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
CID 25059998
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
tert-butyl 2-[[3-ethoxy-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoyl]amino]-4-methylpentanoate
CID 13178370
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
tert-butyl (2R)-4-methyl-2-(quinolin-8-ylmethylamino)pentanoate
CID 75380269
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
CID 107251345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate (CID 138642455) is tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate is C/C=C(\C=C(\C)C=O)C(=N/c1cc(CNC(CC(C)C)C(=O)OC(C)(C)C)ccc1C)/C(C)CC.
What is the InChIKey of tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?
The InChIKey is BFYCYNOAWNBPCG-ZLRUGWOISA-N. The full InChI is InChI=1S/C30H46N2O3/c1-11-22(6)28(25(12-2)16-21(5)19-33)32-26-17-24(14-13-23(26)7)18-31-27(15-20(3)4)29(34)35-30(8,9)10/h12-14,16-17,19-20,22,27,31H,11,15,18H2,1-10H3/b21-16-,25-12+,32-28+.
What are the key properties of tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate?
tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate has a molecular weight of 482.71 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(Z,5E)-5-ethylidene-3,7-dimethyl-8-oxooct-6-en-4-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 138642455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).