2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid

C13H22O4 — CID 175563622

IUPAC2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
SMILESCCCCC(C(=O)O)=C(C)C(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-5-6-7-11(12(14)15)10(4)13(16)17-8-9(2)3/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyXZKDDRRRBGXYFU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds7

About 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid

2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid (PubChem CID 175563622) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
PubChem CID175563622
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
SMILESCCCCC(C(=O)O)=C(C)C(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-5-6-7-11(12(14)15)10(4)13(16)17-8-9(2)3/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyXZKDDRRRBGXYFU-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549378
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
CID 123641476
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
CID 175563322
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
2-methylpropyl 2,3-diethyl-4-oxooctanoate
CID 142729950
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
CID 123228560

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid?
The IUPAC name of 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid (CID 175563622) is 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid.
What is the SMILES notation for 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid?
The canonical SMILES for 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid is CCCCC(C(=O)O)=C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid?
The InChIKey is XZKDDRRRBGXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-11(12(14)15)10(4)13(16)17-8-9(2)3/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid?
2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid is sourced from PubChem (CID 175563622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).