(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate

C31H52O13 — CID 160675606

IUPAC(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate
SMILESC=C1OC(C)=C(COC(=O)C(C)C)O1.CC(C)C(=O)OC(OC(=O)C(C)C)C(C)C.CC(C)OC(=O)OCOC(=O)C(C)C
InChIInChI=1S/C12H22O4.C10H14O4.C9H16O5/c1-7(2)10(13)15-12(9(5)6)16-11(14)8(3)4;1-6(2)10(11)12-5-9-7(3)13-8(4)14-9;1-6(2)8(10)12-5-13-9(11)14-7(3)4/h7-9,12H,1-6H3;6H,4-5H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyRNMIKPFRAICCSD-UHFFFAOYSA-N
MW632.74 g/mol
LogP6.01
Rot. Bonds12

About (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate

(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate (PubChem CID 160675606) has the molecular formula C31H52O13 and a molecular weight of 632.74 g/mol. Its IUPAC name is (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate
PubChem CID160675606
Molecular FormulaC31H52O13
Molecular Weight632.74 g/mol
Exact Mass632.34
IUPAC Name(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate
SMILESC=C1OC(C)=C(COC(=O)C(C)C)O1.CC(C)C(=O)OC(OC(=O)C(C)C)C(C)C.CC(C)OC(=O)OCOC(=O)C(C)C
InChIInChI=1S/C12H22O4.C10H14O4.C9H16O5/c1-7(2)10(13)15-12(9(5)6)16-11(14)8(3)4;1-6(2)10(11)12-5-9-7(3)13-8(4)14-9;1-6(2)8(10)12-5-13-9(11)14-7(3)4/h7-9,12H,1-6H3;6H,4-5H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyRNMIKPFRAICCSD-UHFFFAOYSA-N
XLogP6.01
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate with MolForge

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Related Compounds

(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate
CID 121486105
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate
CID 158254981
Acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate
CID 159057725
CID 159070264
CID 159070264
1-Acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
CID 159618722
4-Methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate
CID 160229902
Acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate
CID 160917397
[2-Oxo-5-(propan-2-yloxymethyl)-1,3-dioxol-4-yl]methyl 2-methylpropanoate
CID 168722014
[5-(2-Methylpropanoyloxymethyl)-2-oxo-1,3-dioxol-4-yl]methyl 2-methylpropanoate
CID 168722169
[2-Oxo-5-(propanoyloxymethyl)-1,3-dioxol-4-yl]methyl 2-methylpropanoate
CID 169804555

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate?
The IUPAC name of (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate (CID 160675606) is (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate.
What is the SMILES notation for (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate?
The canonical SMILES for (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate is C=C1OC(C)=C(COC(=O)C(C)C)O1.CC(C)C(=O)OC(OC(=O)C(C)C)C(C)C.CC(C)OC(=O)OCOC(=O)C(C)C.
What is the InChIKey of (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate?
The InChIKey is RNMIKPFRAICCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C10H14O4.C9H16O5/c1-7(2)10(13)15-12(9(5)6)16-11(14)8(3)4;1-6(2)10(11)12-5-9-7(3)13-8(4)14-9;1-6(2)8(10)12-5-13-9(11)14-7(3)4/h7-9,12H,1-6H3;6H,4-5H2,1-3H3;6-7H,5H2,1-4H3.
What are the key properties of (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate?
(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate has a molecular weight of 632.74 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 160675606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).