3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid

C12H22O5 — CID 118434133

IUPAC3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid
SMILESCCCCC(CC(=O)O)C(=O)OC(C)COC
InChIInChI=1S/C12H22O5/c1-4-5-6-10(7-11(13)14)12(15)17-9(2)8-16-3/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyDOYQFDMQLBJORL-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.85
Rot. Bonds9

About 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid

3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid (PubChem CID 118434133) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid
PubChem CID118434133
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid
SMILESCCCCC(CC(=O)O)C(=O)OC(C)COC
InChIInChI=1S/C12H22O5/c1-4-5-6-10(7-11(13)14)12(15)17-9(2)8-16-3/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyDOYQFDMQLBJORL-UHFFFAOYSA-N
XLogP1.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yloxycarbonylheptanoic acid
CID 139963365
1-methoxypropan-2-yl (2S)-2-aminohexanoate
CID 107145228
1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
pentan-2-yl 2-butyloctanoate
CID 126658986
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
(3R)-3-butyl-2-oxopentanedioic acid
CID 165416420
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene
CID 174713476
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
1-methoxypropan-2-yl icosanoate
CID 91752077
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid?
The IUPAC name of 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid (CID 118434133) is 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid.
What is the SMILES notation for 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid?
The canonical SMILES for 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid is CCCCC(CC(=O)O)C(=O)OC(C)COC.
What is the InChIKey of 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid?
The InChIKey is DOYQFDMQLBJORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-5-6-10(7-11(13)14)12(15)17-9(2)8-16-3/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid?
3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yloxycarbonyl)heptanoic acid is sourced from PubChem (CID 118434133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).