3-propan-2-yloxycarbonylheptanoic acid

C11H20O4 — CID 139963365

IUPAC3-propan-2-yloxycarbonylheptanoic acid
SMILESCCCCC(CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C11H20O4/c1-4-5-6-9(7-10(12)13)11(14)15-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeySWGYXQJNZDXOCA-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.22
Rot. Bonds7

About 3-propan-2-yloxycarbonylheptanoic acid

3-propan-2-yloxycarbonylheptanoic acid (PubChem CID 139963365) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-propan-2-yloxycarbonylheptanoic acid.

Molecular Properties

Compound Name3-propan-2-yloxycarbonylheptanoic acid
PubChem CID139963365
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-propan-2-yloxycarbonylheptanoic acid
SMILESCCCCC(CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C11H20O4/c1-4-5-6-9(7-10(12)13)11(14)15-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeySWGYXQJNZDXOCA-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid
CID 118434133
propan-2-yl 2-pentyloctanoate
CID 130235852
3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
CID 174221297
(3R)-3-butyl-2-oxopentanedioic acid
CID 165416420
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxycarbonylheptanoic acid?
The IUPAC name of 3-propan-2-yloxycarbonylheptanoic acid (CID 139963365) is 3-propan-2-yloxycarbonylheptanoic acid.
What is the SMILES notation for 3-propan-2-yloxycarbonylheptanoic acid?
The canonical SMILES for 3-propan-2-yloxycarbonylheptanoic acid is CCCCC(CC(=O)O)C(=O)OC(C)C.
What is the InChIKey of 3-propan-2-yloxycarbonylheptanoic acid?
The InChIKey is SWGYXQJNZDXOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-9(7-10(12)13)11(14)15-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-propan-2-yloxycarbonylheptanoic acid?
3-propan-2-yloxycarbonylheptanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxycarbonylheptanoic acid is sourced from PubChem (CID 139963365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).