(Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid

C15H27NO3 — CID 166827866

IUPAC(Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)(C)N(CCC(C)(C)C)C(=O)/C=C\C(=O)O
InChIInChI=1S/C15H27NO3/c1-7-15(5,6)16(11-10-14(2,3)4)12(17)8-9-13(18)19/h8-9H,7,10-11H2,1-6H3,(H,18,19)/b9-8-
InChIKeyRPDQOKGUDOVWCG-HJWRWDBZSA-N
MW269.38 g/mol
LogP3.08
Rot. Bonds6

About (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid

(Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 166827866) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID166827866
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)(C)N(CCC(C)(C)C)C(=O)/C=C\C(=O)O
InChIInChI=1S/C15H27NO3/c1-7-15(5,6)16(11-10-14(2,3)4)12(17)8-9-13(18)19/h8-9H,7,10-11H2,1-6H3,(H,18,19)/b9-8-
InChIKeyRPDQOKGUDOVWCG-HJWRWDBZSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[tert-butyl(3,3-dimethylbutyl)amino]-4-oxobut-2-enoic acid
CID 123351536
(E)-4-(ditert-butylamino)-4-oxobut-2-enoic acid
CID 151587321
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663107
(E)-4-[tert-butyl(methyl)amino]-4-oxobut-2-enoic acid
CID 115177095
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
CID 54874958
(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
N-(3,3-dimethylbutyl)-N-phosphanylpropanamide
CID 143596232
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid (CID 166827866) is (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid is CCC(C)(C)N(CCC(C)(C)C)C(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is RPDQOKGUDOVWCG-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H27NO3/c1-7-15(5,6)16(11-10-14(2,3)4)12(17)8-9-13(18)19/h8-9H,7,10-11H2,1-6H3,(H,18,19)/b9-8-.
What are the key properties of (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 269.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3,3-dimethylbutyl(2-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 166827866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).