6-decyl-3-methyl-2-oxooxane-4-carboxylic acid

C17H30O4 — CID 162918335

IUPAC6-decyl-3-methyl-2-oxooxane-4-carboxylic acid
SMILESCCCCCCCCCCC1CC(C(=O)O)C(C)C(=O)O1
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(16(18)19)13(2)17(20)21-14/h13-15H,3-12H2,1-2H3,(H,18,19)
InChIKeySRMPRRDLILJEAW-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.17
Rot. Bonds10

About 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid

6-decyl-3-methyl-2-oxooxane-4-carboxylic acid (PubChem CID 162918335) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid.

Molecular Properties

Compound Name6-decyl-3-methyl-2-oxooxane-4-carboxylic acid
PubChem CID162918335
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name6-decyl-3-methyl-2-oxooxane-4-carboxylic acid
SMILESCCCCCCCCCCC1CC(C(=O)O)C(C)C(=O)O1
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(16(18)19)13(2)17(20)21-14/h13-15H,3-12H2,1-2H3,(H,18,19)
InChIKeySRMPRRDLILJEAW-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
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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Frequently Asked Questions

What is the IUPAC name of 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid?
The IUPAC name of 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid (CID 162918335) is 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid.
What is the SMILES notation for 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid?
The canonical SMILES for 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid is CCCCCCCCCCC1CC(C(=O)O)C(C)C(=O)O1.
What is the InChIKey of 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid?
The InChIKey is SRMPRRDLILJEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(16(18)19)13(2)17(20)21-14/h13-15H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid?
6-decyl-3-methyl-2-oxooxane-4-carboxylic acid has a molecular weight of 298.42 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-3-methyl-2-oxooxane-4-carboxylic acid is sourced from PubChem (CID 162918335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).