diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate

C24H46O9 — CID 90981033

IUPACdiethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate
SMILESC=CC(C)CC.CC(C)C(=O)OCO.CCC(=O)OC.CCOC(=O)CC(C)C(=O)OCC
InChIInChI=1S/C9H16O4.C6H12.C5H10O3.C4H8O2/c1-4-12-8(10)6-7(3)9(11)13-5-2;1-4-6(3)5-2;1-4(2)5(7)8-3-6;1-3-4(5)6-2/h7H,4-6H2,1-3H3;4,6H,1,5H2,2-3H3;4,6H,3H2,1-2H3;3H2,1-2H3
InChIKeyQQUNQMBXRUJRIC-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.06
Rot. Bonds10

About diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate

diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate (PubChem CID 90981033) has the molecular formula C24H46O9 and a molecular weight of 478.62 g/mol. Its IUPAC name is diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate.

Molecular Properties

Compound Namediethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate
PubChem CID90981033
Molecular FormulaC24H46O9
Molecular Weight478.62 g/mol
Exact Mass478.31
IUPAC Namediethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate
SMILESC=CC(C)CC.CC(C)C(=O)OCO.CCC(=O)OC.CCOC(=O)CC(C)C(=O)OCC
InChIInChI=1S/C9H16O4.C6H12.C5H10O3.C4H8O2/c1-4-12-8(10)6-7(3)9(11)13-5-2;1-4-6(3)5-2;1-4(2)5(7)8-3-6;1-3-4(5)6-2/h7H,4-6H2,1-3H3;4,6H,1,5H2,2-3H3;4,6H,3H2,1-2H3;3H2,1-2H3
InChIKeyQQUNQMBXRUJRIC-UHFFFAOYSA-N
XLogP4.06
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl 2-methylpropanoate;formic acid
CID 175762228
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
carboxy hydrogen carbonate;3-methylpent-1-ene
CID 175053878
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
formic acid;methyl propanoate
CID 161212628
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene
CID 91140389
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethane;ethyl 2-methylbutanoate
CID 144747106
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate?
The IUPAC name of diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate (CID 90981033) is diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate.
What is the SMILES notation for diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate?
The canonical SMILES for diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate is C=CC(C)CC.CC(C)C(=O)OCO.CCC(=O)OC.CCOC(=O)CC(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate?
The InChIKey is QQUNQMBXRUJRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C6H12.C5H10O3.C4H8O2/c1-4-12-8(10)6-7(3)9(11)13-5-2;1-4-6(3)5-2;1-4(2)5(7)8-3-6;1-3-4(5)6-2/h7H,4-6H2,1-3H3;4,6H,1,5H2,2-3H3;4,6H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate?
diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate has a molecular weight of 478.62 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylbutanedioate;hydroxymethyl 2-methylpropanoate;3-methylpent-1-ene;methyl propanoate is sourced from PubChem (CID 90981033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).