(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid

C14H24O4 — CID 169087750

IUPAC(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCC(C)(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H24O4/c1-4-5-6-7-8-11-14(2,3)18-13(17)10-9-12(15)16/h9-10H,4-8,11H2,1-3H3,(H,15,16)/b10-9-
InChIKeyHNWBJTCSXBCIHF-KTKRTIGZSA-N
MW256.34 g/mol
LogP3.31
Rot. Bonds9

About (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid

(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid (PubChem CID 169087750) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
PubChem CID169087750
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCC(C)(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H24O4/c1-4-5-6-7-8-11-14(2,3)18-13(17)10-9-12(15)16/h9-10H,4-8,11H2,1-3H3,(H,15,16)/b10-9-
InChIKeyHNWBJTCSXBCIHF-KTKRTIGZSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
2-methyloctan-2-yl 2-methylbut-2-enoate
CID 91346292
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
2-methyloctan-2-yl 2-bromoacetate
CID 166542416

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid (CID 169087750) is (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid is CCCCCCCC(C)(C)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid?
The InChIKey is HNWBJTCSXBCIHF-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-6-7-8-11-14(2,3)18-13(17)10-9-12(15)16/h9-10H,4-8,11H2,1-3H3,(H,15,16)/b10-9-.
What are the key properties of (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid?
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 169087750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).