7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

C13H24O5 — CID 139967300

IUPAC7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCC(O)C(CCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O5/c1-9(14)10(7-5-6-8-11(15)16)12(17)18-13(2,3)4/h9-10,14H,5-8H2,1-4H3,(H,15,16)
InChIKeyXVBWCTLDIULWIO-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.97
Rot. Bonds7

About 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (PubChem CID 139967300) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
PubChem CID139967300
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCC(O)C(CCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O5/c1-9(14)10(7-5-6-8-11(15)16)12(17)18-13(2,3)4/h9-10,14H,5-8H2,1-4H3,(H,15,16)
InChIKeyXVBWCTLDIULWIO-UHFFFAOYSA-N
XLogP1.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.97
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

7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
2-butan-2-yloctanedioic acid
CID 54043997
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
ethane-1,1-diol;hexanedioic acid
CID 160553867
20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
CID 89462417

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The IUPAC name of 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (CID 139967300) is 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The canonical SMILES for 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is CC(O)C(CCCCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The InChIKey is XVBWCTLDIULWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-9(14)10(7-5-6-8-11(15)16)12(17)18-13(2,3)4/h9-10,14H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 139967300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).