4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal

C21H38O3 — CID 54499123

IUPAC4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal
SMILESCCCCC(C)C(=O)C(C=O)(CC(C)CC)C(=O)CCCC(C)C
InChIInChI=1S/C21H38O3/c1-7-9-12-18(6)20(24)21(15-22,14-17(5)8-2)19(23)13-10-11-16(3)4/h15-18H,7-14H2,1-6H3
InChIKeyJYXKYNLMMSNTKC-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.40
Rot. Bonds14

About 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal

4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal (PubChem CID 54499123) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal.

Molecular Properties

Compound Name4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal
PubChem CID54499123
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal
SMILESCCCCC(C)C(=O)C(C=O)(CC(C)CC)C(=O)CCCC(C)C
InChIInChI=1S/C21H38O3/c1-7-9-12-18(6)20(24)21(15-22,14-17(5)8-2)19(23)13-10-11-16(3)4/h15-18H,7-14H2,1-6H3
InChIKeyJYXKYNLMMSNTKC-UHFFFAOYSA-N
XLogP5.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(3-methylbutyl)-3-oxoheptanal
CID 141045753
3-amino-3-ethyl-8-methylnonan-4-one
CID 116592714
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
2-methylhexane;3-methylhexane
CID 123646192
5-methyl-2-(4-methylpentyl)oct-2-enal
CID 57062891
2-methylundecan-6-one
CID 86122551
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
acetic acid;2,6-dimethyloctane;hexane;2-methylheptane
CID 173300311
methane;2-methylbutane;2-methylhexane
CID 167665387
2-methyldecane;3-methylheptane;3-methylundecane
CID 91314766
2-methylhexane;propane
CID 143695748
2-methylhexane;hydrochloride
CID 172797630

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal?
The IUPAC name of 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal (CID 54499123) is 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal.
What is the SMILES notation for 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal?
The canonical SMILES for 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal is CCCCC(C)C(=O)C(C=O)(CC(C)CC)C(=O)CCCC(C)C.
What is the InChIKey of 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal?
The InChIKey is JYXKYNLMMSNTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-7-9-12-18(6)20(24)21(15-22,14-17(5)8-2)19(23)13-10-11-16(3)4/h15-18H,7-14H2,1-6H3.
What are the key properties of 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal?
4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal has a molecular weight of 338.53 g/mol, XLogP of 5.40, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal is sourced from PubChem (CID 54499123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).