dibutan-2-yl 3-ethylhexanedioate

C16H30O4 — CID 593762

IUPACdibutan-2-yl 3-ethylhexanedioate
SMILESCCC(CCC(=O)OC(C)CC)CC(=O)OC(C)CC
InChIInChI=1S/C16H30O4/c1-6-12(4)19-15(17)10-9-14(8-3)11-16(18)20-13(5)7-2/h12-14H,6-11H2,1-5H3
InChIKeyQQZQUHGUDXGMGD-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.87
Rot. Bonds10

About dibutan-2-yl 3-ethylhexanedioate

dibutan-2-yl 3-ethylhexanedioate (PubChem CID 593762) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dibutan-2-yl 3-ethylhexanedioate.

Molecular Properties

Compound Namedibutan-2-yl 3-ethylhexanedioate
PubChem CID593762
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedibutan-2-yl 3-ethylhexanedioate
SMILESCCC(CCC(=O)OC(C)CC)CC(=O)OC(C)CC
InChIInChI=1S/C16H30O4/c1-6-12(4)19-15(17)10-9-14(8-3)11-16(18)20-13(5)7-2/h12-14H,6-11H2,1-5H3
InChIKeyQQZQUHGUDXGMGD-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 4-methylhexanoate
CID 137387388
butan-2-yl 4-iodopentanoate
CID 146451457
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
dipropan-2-yl 3-ethylheptadecanedioate
CID 87116948
butan-2-yl (E)-hex-4-enoate
CID 167677654
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl 4-methoxybutanoate
CID 134215761
butan-2-yl pent-4-enoate
CID 58193499
butan-2-yl 3-hydroxynonanoate
CID 3021445

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 3-ethylhexanedioate?
The IUPAC name of dibutan-2-yl 3-ethylhexanedioate (CID 593762) is dibutan-2-yl 3-ethylhexanedioate.
What is the SMILES notation for dibutan-2-yl 3-ethylhexanedioate?
The canonical SMILES for dibutan-2-yl 3-ethylhexanedioate is CCC(CCC(=O)OC(C)CC)CC(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 3-ethylhexanedioate?
The InChIKey is QQZQUHGUDXGMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-12(4)19-15(17)10-9-14(8-3)11-16(18)20-13(5)7-2/h12-14H,6-11H2,1-5H3.
What are the key properties of dibutan-2-yl 3-ethylhexanedioate?
dibutan-2-yl 3-ethylhexanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 3-ethylhexanedioate is sourced from PubChem (CID 593762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).