15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid

C23H42O5 — CID 87076190

IUPAC15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid
SMILESCCC(C)OC(=O)C(C)(C)CCCCCC(=O)CCCC(C)(C)CCC(=O)O
InChIInChI=1S/C23H42O5/c1-7-18(2)28-21(27)23(5,6)16-10-8-9-12-19(24)13-11-15-22(3,4)17-14-20(25)26/h18H,7-17H2,1-6H3,(H,25,26)
InChIKeyJVDQYTGVXUUGMS-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.94
Rot. Bonds16

About 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid

15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid (PubChem CID 87076190) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid.

Molecular Properties

Compound Name15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid
PubChem CID87076190
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid
SMILESCCC(C)OC(=O)C(C)(C)CCCCCC(=O)CCCC(C)(C)CCC(=O)O
InChIInChI=1S/C23H42O5/c1-7-18(2)28-21(27)23(5,6)16-10-8-9-12-19(24)13-11-15-22(3,4)17-14-20(25)26/h18H,7-17H2,1-6H3,(H,25,26)
InChIKeyJVDQYTGVXUUGMS-UHFFFAOYSA-N
XLogP5.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid with MolForge

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Related Compounds

4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
8-bromo-4,4-dimethyloctanoic acid
CID 176602791
7,7,14-trimethylpentadecanoic acid
CID 91490028
[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
dibutan-2-yl octanedioate
CID 593779
2,2-dimethylicosanedioic acid
CID 87760954
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
2,2-dimethyloctanedioic acid
CID 21225473
10-oxo-2,2-di(pentan-3-yloxy)nonadecanedioic acid
CID 175577542
8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
CID 59984690

Frequently Asked Questions

What is the IUPAC name of 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid?
The IUPAC name of 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid (CID 87076190) is 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid.
What is the SMILES notation for 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid?
The canonical SMILES for 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid is CCC(C)OC(=O)C(C)(C)CCCCCC(=O)CCCC(C)(C)CCC(=O)O.
What is the InChIKey of 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid?
The InChIKey is JVDQYTGVXUUGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-7-18(2)28-21(27)23(5,6)16-10-8-9-12-19(24)13-11-15-22(3,4)17-14-20(25)26/h18H,7-17H2,1-6H3,(H,25,26).
What are the key properties of 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid?
15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid has a molecular weight of 398.58 g/mol, XLogP of 5.94, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid is sourced from PubChem (CID 87076190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).