2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid

C16H26O8 — CID 87674379

IUPAC2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid
SMILESCCC(C)(OC(=O)CCCCC(=O)OC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C16H26O8/c1-5-15(3,13(19)20)23-11(17)9-7-8-10-12(18)24-16(4,6-2)14(21)22/h5-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyRXIPUWJFIROITN-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.14
Rot. Bonds11

About 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid

2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid (PubChem CID 87674379) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid
PubChem CID87674379
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid
SMILESCCC(C)(OC(=O)CCCCC(=O)OC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C16H26O8/c1-5-15(3,13(19)20)23-11(17)9-7-8-10-12(18)24-16(4,6-2)14(21)22/h5-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyRXIPUWJFIROITN-UHFFFAOYSA-N
XLogP2.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
2-(dihydroxyamino)butan-2-yl octadecanoate
CID 87454646
tert-butyl octacosanoate
CID 174872722
bis(1,1-diethoxyethyl) pentanedioate
CID 20572027
2-(1-hydroxycyclopropanecarbonyl)oxy-2-methylbutanoic acid
CID 57141770
tert-butyl octanoate;oxalic acid
CID 175523196
ditert-butyl pentanedioate
CID 3016405
tert-butyl 5-ethylsulfanylpentanoate
CID 121217505
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid?
The IUPAC name of 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid (CID 87674379) is 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid.
What is the SMILES notation for 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid?
The canonical SMILES for 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid is CCC(C)(OC(=O)CCCCC(=O)OC(C)(CC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid?
The InChIKey is RXIPUWJFIROITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-5-15(3,13(19)20)23-11(17)9-7-8-10-12(18)24-16(4,6-2)14(21)22/h5-10H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid?
2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid has a molecular weight of 346.38 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid is sourced from PubChem (CID 87674379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).