dimethyl 2-butyl-2,4,4-trimethylpentanedioate

C14H26O4 — CID 18710794

IUPACdimethyl 2-butyl-2,4,4-trimethylpentanedioate
SMILESCCCCC(C)(CC(C)(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H26O4/c1-7-8-9-14(4,12(16)18-6)10-13(2,3)11(15)17-5/h7-10H2,1-6H3
InChIKeyKOBKYTMBGIPBQS-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds7

About dimethyl 2-butyl-2,4,4-trimethylpentanedioate

dimethyl 2-butyl-2,4,4-trimethylpentanedioate (PubChem CID 18710794) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is dimethyl 2-butyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-butyl-2,4,4-trimethylpentanedioate
PubChem CID18710794
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namedimethyl 2-butyl-2,4,4-trimethylpentanedioate
SMILESCCCCC(C)(CC(C)(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H26O4/c1-7-8-9-14(4,12(16)18-6)10-13(2,3)11(15)17-5/h7-10H2,1-6H3
InChIKeyKOBKYTMBGIPBQS-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
azanium methyl 2,2-dimethyloctadecanoate
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2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
methyl 2-methoxy-2-methylhexanoate
CID 91619299
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
methyl (E)-2,2,4,4-tetramethyldec-5-enoate
CID 126703602
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
CID 140735921
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
methyl 3-[butyl(methyl)amino]-2,2-dimethylpropanoate
CID 79624643
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-butyl-2,4,4-trimethylpentanedioate?
The IUPAC name of dimethyl 2-butyl-2,4,4-trimethylpentanedioate (CID 18710794) is dimethyl 2-butyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for dimethyl 2-butyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for dimethyl 2-butyl-2,4,4-trimethylpentanedioate is CCCCC(C)(CC(C)(C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-butyl-2,4,4-trimethylpentanedioate?
The InChIKey is KOBKYTMBGIPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-7-8-9-14(4,12(16)18-6)10-13(2,3)11(15)17-5/h7-10H2,1-6H3.
What are the key properties of dimethyl 2-butyl-2,4,4-trimethylpentanedioate?
dimethyl 2-butyl-2,4,4-trimethylpentanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-butyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 18710794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).