8-(6-methylheptanoyloxy)octanoic acid

C16H30O4 — CID 56606331

IUPAC8-(6-methylheptanoyloxy)octanoic acid
SMILESCC(C)CCCCC(=O)OCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4/c1-14(2)10-7-8-12-16(19)20-13-9-5-3-4-6-11-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyMVXFEMJVXHZYOR-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.17
Rot. Bonds13

About 8-(6-methylheptanoyloxy)octanoic acid

8-(6-methylheptanoyloxy)octanoic acid (PubChem CID 56606331) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 8-(6-methylheptanoyloxy)octanoic acid.

Molecular Properties

Compound Name8-(6-methylheptanoyloxy)octanoic acid
PubChem CID56606331
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name8-(6-methylheptanoyloxy)octanoic acid
SMILESCC(C)CCCCC(=O)OCCCCCCCC(=O)O
InChIInChI=1S/C16H30O4/c1-14(2)10-7-8-12-16(19)20-13-9-5-3-4-6-11-15(17)18/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyMVXFEMJVXHZYOR-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of 8-(6-methylheptanoyloxy)octanoic acid?
The IUPAC name of 8-(6-methylheptanoyloxy)octanoic acid (CID 56606331) is 8-(6-methylheptanoyloxy)octanoic acid.
What is the SMILES notation for 8-(6-methylheptanoyloxy)octanoic acid?
The canonical SMILES for 8-(6-methylheptanoyloxy)octanoic acid is CC(C)CCCCC(=O)OCCCCCCCC(=O)O.
What is the InChIKey of 8-(6-methylheptanoyloxy)octanoic acid?
The InChIKey is MVXFEMJVXHZYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-14(2)10-7-8-12-16(19)20-13-9-5-3-4-6-11-15(17)18/h14H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 8-(6-methylheptanoyloxy)octanoic acid?
8-(6-methylheptanoyloxy)octanoic acid has a molecular weight of 286.41 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methylheptanoyloxy)octanoic acid is sourced from PubChem (CID 56606331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).