bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate

C16H28O6 — CID 58322019

IUPACbis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate
SMILESCC(C)=C(C(=O)OCCC(C)(C)O)C(=O)OCCC(C)(C)O
InChIInChI=1S/C16H28O6/c1-11(2)12(13(17)21-9-7-15(3,4)19)14(18)22-10-8-16(5,6)20/h19-20H,7-10H2,1-6H3
InChIKeyFIBMPNVHVGAOSW-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.73
Rot. Bonds8

About bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate

bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate (PubChem CID 58322019) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate.

Molecular Properties

Compound Namebis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate
PubChem CID58322019
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namebis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate
SMILESCC(C)=C(C(=O)OCCC(C)(C)O)C(=O)OCCC(C)(C)O
InChIInChI=1S/C16H28O6/c1-11(2)12(13(17)21-9-7-15(3,4)19)14(18)22-10-8-16(5,6)20/h19-20H,7-10H2,1-6H3
InChIKeyFIBMPNVHVGAOSW-UHFFFAOYSA-N
XLogP1.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate
CID 134607594
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
CID 87410832
bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
CID 174680654
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
(3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate
CID 79356038
3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid
CID 175013282
2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide
CID 130456654

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate?
The IUPAC name of bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate (CID 58322019) is bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate.
What is the SMILES notation for bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate?
The canonical SMILES for bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate is CC(C)=C(C(=O)OCCC(C)(C)O)C(=O)OCCC(C)(C)O.
What is the InChIKey of bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate?
The InChIKey is FIBMPNVHVGAOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-11(2)12(13(17)21-9-7-15(3,4)19)14(18)22-10-8-16(5,6)20/h19-20H,7-10H2,1-6H3.
What are the key properties of bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate?
bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate has a molecular weight of 316.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate is sourced from PubChem (CID 58322019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).