2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid

C15H26O6 — CID 10891986

IUPAC2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid
SMILESCC(C)(C)OC(=O)CCC(C)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C15H26O6/c1-14(2,3)21-12(18)8-10-15(4,13(19)20)9-6-5-7-11(16)17/h5-10H2,1-4H3,(H,16,17)(H,19,20)
InChIKeyDMFROGVPCUZJMC-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.84
Rot. Bonds9

About 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid

2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid (PubChem CID 10891986) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid
PubChem CID10891986
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid
SMILESCC(C)(C)OC(=O)CCC(C)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C15H26O6/c1-14(2,3)21-12(18)8-10-15(4,13(19)20)9-6-5-7-11(16)17/h5-10H2,1-4H3,(H,16,17)(H,19,20)
InChIKeyDMFROGVPCUZJMC-UHFFFAOYSA-N
XLogP2.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanediacetic acid
CID 78061
1,1-Cycloheptanediacetic acid
CID 3537895
3-Decyl-3-hydroxypentanedioic acid
CID 44370363
1-Methyl 1,1-cyclopentanediacetate
CID 58718570
(1R,3S)-3-[(tert-butoxy)carbonyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59077113
3-Hexyl-3-hydroxypentanedioic acid
CID 44370731
4-(3-methoxy-3-oxopropyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxylic acid
CID 3094573
3-[1-(Methoxycarbonyl)cyclopentyl]propanoic acid
CID 53429177
rac-(1R,3S)-3-((tert-butoxy)carbonyl)cyclohexane-1-carboxylic acid
CID 124382513
t-Butyl 3-(1-carboxycyclopentyl)propanoate
CID 11010130
2,4-Dimethyl-2,4-dipropylpentanedioic acid
CID 19091009
Sebacinsaure-Diathylhexylester
CID 19846722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid?
The IUPAC name of 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid (CID 10891986) is 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid.
What is the SMILES notation for 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid?
The canonical SMILES for 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid is CC(C)(C)OC(=O)CCC(C)(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid?
The InChIKey is DMFROGVPCUZJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-14(2,3)21-12(18)8-10-15(4,13(19)20)9-6-5-7-11(16)17/h5-10H2,1-4H3,(H,16,17)(H,19,20).
What are the key properties of 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid?
2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid has a molecular weight of 302.37 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid is sourced from PubChem (CID 10891986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).