(Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid

C14H23NO2S — CID 156706808

IUPAC(Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid
SMILESC/C=C\C(=N/C(SC)=C(\C)CC)C(C)(C)C(=O)O
InChIInChI=1S/C14H23NO2S/c1-7-9-11(14(4,5)13(16)17)15-12(18-6)10(3)8-2/h7,9H,8H2,1-6H3,(H,16,17)/b9-7-,12-10-,15-11+
InChIKeyARYHBQRKWJAGJK-WPCWICBQSA-N
MW269.41 g/mol
LogP4.12
Rot. Bonds6

About (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid

(Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid (PubChem CID 156706808) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid.

Molecular Properties

Compound Name(Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid
PubChem CID156706808
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid
SMILESC/C=C\C(=N/C(SC)=C(\C)CC)C(C)(C)C(=O)O
InChIInChI=1S/C14H23NO2S/c1-7-9-11(14(4,5)13(16)17)15-12(18-6)10(3)8-2/h7,9H,8H2,1-6H3,(H,16,17)/b9-7-,12-10-,15-11+
InChIKeyARYHBQRKWJAGJK-WPCWICBQSA-N
XLogP4.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid
CID 90731067
(Z)-3-ethylimino-2-methylhex-4-en-2-ol
CID 154964960
4-fluoro-5-methylhepta-2,4-diene
CID 123466906
but-2-enoic acid;tetracosane
CID 159276528
but-2-enoic acid;pentan-3-one
CID 173308572
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
CID 157357087
4-chloro-5-methylhepta-2,4-diene
CID 123851314
(Z)-3,4-dimethylhex-3-enoic acid
CID 55301212
(E)-5,5-dimethylhept-2-en-4-one
CID 88902655
2,2-dimethylpropanedioic acid;silver
CID 174269885
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
(4E,6Z)-2,2,4,7-tetramethylnona-4,6-dienoic acid
CID 143769852

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid?
The IUPAC name of (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid (CID 156706808) is (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid.
What is the SMILES notation for (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid?
The canonical SMILES for (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid is C/C=C\C(=N/C(SC)=C(\C)CC)C(C)(C)C(=O)O.
What is the InChIKey of (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid?
The InChIKey is ARYHBQRKWJAGJK-WPCWICBQSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-7-9-11(14(4,5)13(16)17)15-12(18-6)10(3)8-2/h7,9H,8H2,1-6H3,(H,16,17)/b9-7-,12-10-,15-11+.
What are the key properties of (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid?
(Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid has a molecular weight of 269.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-2,2-dimethyl-3-[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]iminohex-4-enoic acid is sourced from PubChem (CID 156706808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).