diethyl 4-methylheptanedioate

C12H22O4 — CID 121010786

IUPACdiethyl 4-methylheptanedioate
SMILESCCOC(=O)CCC(C)CCC(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-15-11(13)8-6-10(3)7-9-12(14)16-5-2/h10H,4-9H2,1-3H3
InChIKeyOEHDJZSKRNQXNT-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About diethyl 4-methylheptanedioate

diethyl 4-methylheptanedioate (PubChem CID 121010786) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 4-methylheptanedioate.

Molecular Properties

Compound Namediethyl 4-methylheptanedioate
PubChem CID121010786
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 4-methylheptanedioate
SMILESCCOC(=O)CCC(C)CCC(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-15-11(13)8-6-10(3)7-9-12(14)16-5-2/h10H,4-9H2,1-3H3
InChIKeyOEHDJZSKRNQXNT-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2-ethylhexyl) adipate
CID 7641
Ethyl Heptanoate
CID 7797
Diethyl Sebacate
CID 8049
Ethyl cyclohexanoate
CID 18686
Diisobutyl Adipate
CID 8831
Methyl cyclohexanecarboxylate
CID 20748
Butyl heptanoate
CID 21596
3-Methylbutyl octanoate
CID 16255
Isoamyl hexanoate
CID 16617
Isoamyl decanoate
CID 75320
2,2'-Ethylenedioxydiethyl bis(2-ethylhexanoate)
CID 7185
Bis(2-ethylhexyl) azelate
CID 7642

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylheptanedioate?
The IUPAC name of diethyl 4-methylheptanedioate (CID 121010786) is diethyl 4-methylheptanedioate.
What is the SMILES notation for diethyl 4-methylheptanedioate?
The canonical SMILES for diethyl 4-methylheptanedioate is CCOC(=O)CCC(C)CCC(=O)OCC.
What is the InChIKey of diethyl 4-methylheptanedioate?
The InChIKey is OEHDJZSKRNQXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-15-11(13)8-6-10(3)7-9-12(14)16-5-2/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 4-methylheptanedioate?
diethyl 4-methylheptanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylheptanedioate is sourced from PubChem (CID 121010786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).