5-methoxycarbonyl-4,4-dimethylheptanoic acid

C11H20O4 — CID 142079394

IUPAC5-methoxycarbonyl-4,4-dimethylheptanoic acid
SMILESCCC(C(=O)OC)C(C)(C)CCC(=O)O
InChIInChI=1S/C11H20O4/c1-5-8(10(14)15-4)11(2,3)7-6-9(12)13/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyDZJQYUXJPFHHNI-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds6

About 5-methoxycarbonyl-4,4-dimethylheptanoic acid

5-methoxycarbonyl-4,4-dimethylheptanoic acid (PubChem CID 142079394) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-methoxycarbonyl-4,4-dimethylheptanoic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-4,4-dimethylheptanoic acid
PubChem CID142079394
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name5-methoxycarbonyl-4,4-dimethylheptanoic acid
SMILESCCC(C(=O)OC)C(C)(C)CCC(=O)O
InChIInChI=1S/C11H20O4/c1-5-8(10(14)15-4)11(2,3)7-6-9(12)13/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeyDZJQYUXJPFHHNI-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136
5-methoxycarbonylheptanoic acid
CID 174416227
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
2,2-dimethylbutane-1,1,4-tricarboxylic acid
CID 86125783
methyl 3-cyclopropyl-2-ethyl-3-hydroxybutanoate
CID 62394744
3-[(1-methoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 115352380
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
6-[[(2R)-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 163407483
2-methoxyethyl 2-ethyl-3,3-dimethylpentanoate
CID 142740056
4-(butan-2-ylamino)-4-methylpentanoic acid
CID 79695269
methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
CID 114868675

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-4,4-dimethylheptanoic acid?
The IUPAC name of 5-methoxycarbonyl-4,4-dimethylheptanoic acid (CID 142079394) is 5-methoxycarbonyl-4,4-dimethylheptanoic acid.
What is the SMILES notation for 5-methoxycarbonyl-4,4-dimethylheptanoic acid?
The canonical SMILES for 5-methoxycarbonyl-4,4-dimethylheptanoic acid is CCC(C(=O)OC)C(C)(C)CCC(=O)O.
What is the InChIKey of 5-methoxycarbonyl-4,4-dimethylheptanoic acid?
The InChIKey is DZJQYUXJPFHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-8(10(14)15-4)11(2,3)7-6-9(12)13/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 5-methoxycarbonyl-4,4-dimethylheptanoic acid?
5-methoxycarbonyl-4,4-dimethylheptanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-4,4-dimethylheptanoic acid is sourced from PubChem (CID 142079394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).