dimethyl 3,4,4-trimethylheptanedioate

C12H22O4 — CID 121007817

IUPACdimethyl 3,4,4-trimethylheptanedioate
SMILESCOC(=O)CCC(C)(C)C(C)CC(=O)OC
InChIInChI=1S/C12H22O4/c1-9(8-11(14)16-5)12(2,3)7-6-10(13)15-4/h9H,6-8H2,1-5H3
InChIKeyIVHBCSWTIFHFTC-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds6

About dimethyl 3,4,4-trimethylheptanedioate

dimethyl 3,4,4-trimethylheptanedioate (PubChem CID 121007817) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 3,4,4-trimethylheptanedioate.

Molecular Properties

Compound Namedimethyl 3,4,4-trimethylheptanedioate
PubChem CID121007817
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 3,4,4-trimethylheptanedioate
SMILESCOC(=O)CCC(C)(C)C(C)CC(=O)OC
InChIInChI=1S/C12H22O4/c1-9(8-11(14)16-5)12(2,3)7-6-10(13)15-4/h9H,6-8H2,1-5H3
InChIKeyIVHBCSWTIFHFTC-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,4-difluoro-6-methylheptanoate
CID 59459061
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 6-hydroxy-4-methyl-4-nitroheptanoate
CID 12028008
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269
methyl 3,4-dimethylpentanoate
CID 554058
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
dimethyl 4-nitro-4-propan-2-ylheptanedioate
CID 121016215
2-amino-2-(1-hydroxyethyl)-5-methoxy-5-oxopentanoic acid
CID 54109371
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4,4-trimethylheptanedioate?
The IUPAC name of dimethyl 3,4,4-trimethylheptanedioate (CID 121007817) is dimethyl 3,4,4-trimethylheptanedioate.
What is the SMILES notation for dimethyl 3,4,4-trimethylheptanedioate?
The canonical SMILES for dimethyl 3,4,4-trimethylheptanedioate is COC(=O)CCC(C)(C)C(C)CC(=O)OC.
What is the InChIKey of dimethyl 3,4,4-trimethylheptanedioate?
The InChIKey is IVHBCSWTIFHFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(8-11(14)16-5)12(2,3)7-6-10(13)15-4/h9H,6-8H2,1-5H3.
What are the key properties of dimethyl 3,4,4-trimethylheptanedioate?
dimethyl 3,4,4-trimethylheptanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4,4-trimethylheptanedioate is sourced from PubChem (CID 121007817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).