dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate

C21H38O5 — CID 90839477

IUPACdipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
SMILESCCCOC(=O)C(CC(=O)CC(CC(C)C)C(=O)OCCC)CC(C)C
InChIInChI=1S/C21H38O5/c1-7-9-25-20(23)17(11-15(3)4)13-19(22)14-18(12-16(5)6)21(24)26-10-8-2/h15-18H,7-14H2,1-6H3
InChIKeyWGHDDTPOHNPQLO-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.57
Rot. Bonds14

About dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate

dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate (PubChem CID 90839477) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate.

Molecular Properties

Compound Namedipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
PubChem CID90839477
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Namedipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
SMILESCCCOC(=O)C(CC(=O)CC(CC(C)C)C(=O)OCCC)CC(C)C
InChIInChI=1S/C21H38O5/c1-7-9-25-20(23)17(11-15(3)4)13-19(22)14-18(12-16(5)6)21(24)26-10-8-2/h15-18H,7-14H2,1-6H3
InChIKeyWGHDDTPOHNPQLO-UHFFFAOYSA-N
XLogP4.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate
CID 158538535
propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
CID 142729978
2-propoxyethyl 2-amino-4-methylpentanoate
CID 63685602
propyl (2S)-2-chloro-2-propoxyacetate
CID 91377901
propyl 2-chloro-3-methylbutanoate
CID 139690083
propyl (2S)-2-chloropropanoate
CID 40565872
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
propyl (2R)-2-methylbutanoate
CID 86306230
2-cyclopropylethyl 2-(aminomethyl)-4-methylpentanoate
CID 106202639

Frequently Asked Questions

What is the IUPAC name of dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate?
The IUPAC name of dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate (CID 90839477) is dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate.
What is the SMILES notation for dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate?
The canonical SMILES for dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate is CCCOC(=O)C(CC(=O)CC(CC(C)C)C(=O)OCCC)CC(C)C.
What is the InChIKey of dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate?
The InChIKey is WGHDDTPOHNPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-7-9-25-20(23)17(11-15(3)4)13-19(22)14-18(12-16(5)6)21(24)26-10-8-2/h15-18H,7-14H2,1-6H3.
What are the key properties of dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate?
dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate has a molecular weight of 370.53 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate is sourced from PubChem (CID 90839477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).