(Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid

C17H32O4Si — CID 141231502

IUPAC(Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid
SMILESCCCCC(C)(C)[Si](OC(=O)/C=C\C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C17H32O4Si/c1-8-9-12-17(6,7)22(13(2)3,14(4)5)21-16(20)11-10-15(18)19/h10-11,13-14H,8-9,12H2,1-7H3,(H,18,19)/b11-10-
InChIKeyXIHCASWYEMCFFF-KHPPLWFESA-N
MW328.53 g/mol
LogP4.91
Rot. Bonds9

About (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid

(Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid (PubChem CID 141231502) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid
PubChem CID141231502
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid
SMILESCCCCC(C)(C)[Si](OC(=O)/C=C\C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C17H32O4Si/c1-8-9-12-17(6,7)22(13(2)3,14(4)5)21-16(20)11-10-15(18)19/h10-11,13-14H,8-9,12H2,1-7H3,(H,18,19)/b11-10-
InChIKeyXIHCASWYEMCFFF-KHPPLWFESA-N
XLogP4.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[2,4-dimethylpentan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid
CID 141231497
(Z)-4-[2-cyclohexylpropan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid
CID 141231511
(Z)-4-oxo-4-tri(propan-2-yl)silyloxybut-2-enoic acid
CID 167577175
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-[dimethyl(propan-2-yl)silyl] 1-O-pentyl (Z)-but-2-enedioate
CID 139703201
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 88769122
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid (CID 141231502) is (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid is CCCCC(C)(C)[Si](OC(=O)/C=C\C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid?
The InChIKey is XIHCASWYEMCFFF-KHPPLWFESA-N. The full InChI is InChI=1S/C17H32O4Si/c1-8-9-12-17(6,7)22(13(2)3,14(4)5)21-16(20)11-10-15(18)19/h10-11,13-14H,8-9,12H2,1-7H3,(H,18,19)/b11-10-.
What are the key properties of (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid?
(Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 328.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-methylhexan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 141231502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).