6-decoxy-3,5,5-trimethyl-6-oxohexanoate

C19H35O4- — CID 71331480

IUPAC6-decoxy-3,5,5-trimethyl-6-oxohexanoate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CC(C)CC(=O)[O-]
InChIInChI=1S/C19H36O4/c1-5-6-7-8-9-10-11-12-13-23-18(22)19(3,4)15-16(2)14-17(20)21/h16H,5-15H2,1-4H3,(H,20,21)/p-1
InChIKeyKBRPUUCHJDBEQJ-UHFFFAOYSA-M
MW327.49 g/mol
LogP3.86
Rot. Bonds14

About 6-decoxy-3,5,5-trimethyl-6-oxohexanoate

6-decoxy-3,5,5-trimethyl-6-oxohexanoate (PubChem CID 71331480) has the molecular formula C19H35O4- and a molecular weight of 327.49 g/mol. Its IUPAC name is 6-decoxy-3,5,5-trimethyl-6-oxohexanoate.

Molecular Properties

Compound Name6-decoxy-3,5,5-trimethyl-6-oxohexanoate
PubChem CID71331480
Molecular FormulaC19H35O4-
Molecular Weight327.49 g/mol
Exact Mass327.25
IUPAC Name6-decoxy-3,5,5-trimethyl-6-oxohexanoate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CC(C)CC(=O)[O-]
InChIInChI=1S/C19H36O4/c1-5-6-7-8-9-10-11-12-13-23-18(22)19(3,4)15-16(2)14-17(20)21/h16H,5-15H2,1-4H3,(H,20,21)/p-1
InChIKeyKBRPUUCHJDBEQJ-UHFFFAOYSA-M
XLogP3.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
CID 3084706
tridecyl 2,2-dimethylbutanoate
CID 59651442
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate
CID 59893524
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334
heptyl 2,2-dimethylpentanoate
CID 138486216
pentyl 2,2-dimethylbutanoate
CID 59940538
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586

Frequently Asked Questions

What is the IUPAC name of 6-decoxy-3,5,5-trimethyl-6-oxohexanoate?
The IUPAC name of 6-decoxy-3,5,5-trimethyl-6-oxohexanoate (CID 71331480) is 6-decoxy-3,5,5-trimethyl-6-oxohexanoate.
What is the SMILES notation for 6-decoxy-3,5,5-trimethyl-6-oxohexanoate?
The canonical SMILES for 6-decoxy-3,5,5-trimethyl-6-oxohexanoate is CCCCCCCCCCOC(=O)C(C)(C)CC(C)CC(=O)[O-].
What is the InChIKey of 6-decoxy-3,5,5-trimethyl-6-oxohexanoate?
The InChIKey is KBRPUUCHJDBEQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H36O4/c1-5-6-7-8-9-10-11-12-13-23-18(22)19(3,4)15-16(2)14-17(20)21/h16H,5-15H2,1-4H3,(H,20,21)/p-1.
What are the key properties of 6-decoxy-3,5,5-trimethyl-6-oxohexanoate?
6-decoxy-3,5,5-trimethyl-6-oxohexanoate has a molecular weight of 327.49 g/mol, XLogP of 3.86, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decoxy-3,5,5-trimethyl-6-oxohexanoate is sourced from PubChem (CID 71331480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).