4-methyl-4-propylheptanoic acid

C11H22O2 — CID 155199633

IUPAC4-methyl-4-propylheptanoic acid
SMILESCCCC(C)(CCC)CCC(=O)O
InChIInChI=1S/C11H22O2/c1-4-7-11(3,8-5-2)9-6-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeyAEEFUGUEQIMOHM-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.46
Rot. Bonds7

About 4-methyl-4-propylheptanoic acid

4-methyl-4-propylheptanoic acid (PubChem CID 155199633) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-methyl-4-propylheptanoic acid.

Molecular Properties

Compound Name4-methyl-4-propylheptanoic acid
PubChem CID155199633
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-methyl-4-propylheptanoic acid
SMILESCCCC(C)(CCC)CCC(=O)O
InChIInChI=1S/C11H22O2/c1-4-7-11(3,8-5-2)9-6-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeyAEEFUGUEQIMOHM-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butyl-4-methylundecanoic acid
CID 134441249
4-methyl-4-propylheptanamide
CID 90273698
4,4-diethylheptanoic acid
CID 155796447
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
4,4-dimethylhexanoic acid
CID 12563914
4-hydroxy-4-methyloctanoic acid
CID 18462846
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4-amino-4-methylpentanoic acid
CID 158438218
butane;butanedioic acid
CID 158477539
tridecane-1,3,3-tricarboxylic acid
CID 154094669
acetic acid;butanoic acid;propan-2-one
CID 88536932

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-propylheptanoic acid?
The IUPAC name of 4-methyl-4-propylheptanoic acid (CID 155199633) is 4-methyl-4-propylheptanoic acid.
What is the SMILES notation for 4-methyl-4-propylheptanoic acid?
The canonical SMILES for 4-methyl-4-propylheptanoic acid is CCCC(C)(CCC)CCC(=O)O.
What is the InChIKey of 4-methyl-4-propylheptanoic acid?
The InChIKey is AEEFUGUEQIMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-7-11(3,8-5-2)9-6-10(12)13/h4-9H2,1-3H3,(H,12,13).
What are the key properties of 4-methyl-4-propylheptanoic acid?
4-methyl-4-propylheptanoic acid has a molecular weight of 186.29 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-propylheptanoic acid is sourced from PubChem (CID 155199633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).