diethyl 3-methylheptanedioate

C12H22O4 — CID 121008602

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

About diethyl 3-methylheptanedioate

diethyl 3-methylheptanedioate (PubChem CID 121008602) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 3-methylheptanedioate.

Molecular Properties

Compound Namediethyl 3-methylheptanedioate
PubChem CID121008602
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 3-methylheptanedioate
SMILESCCOC(=O)CCCC(C)CC(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-15-11(13)8-6-7-10(3)9-12(14)16-5-2/h10H,4-9H2,1-3H3
InChIKeyCEFRPJWASZYWLC-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

ethyl 7-hydroxy-3-methylheptanoate
CID 15832984
diethyl 4-methylhexadecanedioate
CID 87116556
ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
diethyl 4-methylpentadecanedioate
CID 87116582
diethyl 2-methylhexanedioate
CID 568427
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
ethyl (4S)-4-methylnonanoate
CID 92950939
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 5-amino-5-bromopentanoate
CID 88722728
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylheptanedioate?
The IUPAC name of diethyl 3-methylheptanedioate (CID 121008602) is diethyl 3-methylheptanedioate.
What is the SMILES notation for diethyl 3-methylheptanedioate?
The canonical SMILES for diethyl 3-methylheptanedioate is CCOC(=O)CCCC(C)CC(=O)OCC.
What is the InChIKey of diethyl 3-methylheptanedioate?
The InChIKey is CEFRPJWASZYWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-15-11(13)8-6-7-10(3)9-12(14)16-5-2/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 3-methylheptanedioate?
diethyl 3-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 3-methylheptanedioate is sourced from PubChem (CID 121008602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).