1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate

C12H14O9 — CID 158834493

IUPAC1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
SMILESC=C1OCC(COC(=O)CC(=O)OCC2COC(=O)O2)O1
InChIInChI=1S/C12H14O9/c1-7-16-3-8(20-7)4-17-10(13)2-11(14)18-5-9-6-19-12(15)21-9/h8-9H,1-6H2
InChIKeyNHYKEIRFRCAZSY-UHFFFAOYSA-N
MW302.24 g/mol
LogP-0.12
Rot. Bonds6

About 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate

1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate (PubChem CID 158834493) has the molecular formula C12H14O9 and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate.

Molecular Properties

Compound Name1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
PubChem CID158834493
Molecular FormulaC12H14O9
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
SMILESC=C1OCC(COC(=O)CC(=O)OCC2COC(=O)O2)O1
InChIInChI=1S/C12H14O9/c1-7-16-3-8(20-7)4-17-10(13)2-11(14)18-5-9-6-19-12(15)21-9/h8-9H,1-6H2
InChIKeyNHYKEIRFRCAZSY-UHFFFAOYSA-N
XLogP-0.12
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
(2-methylidene-1,3-dioxolan-4-yl)methyl (E)-pent-3-enoate
CID 155054838
ethane;(2-oxo-1,3-dioxolan-4-yl)methyl N-methylcarbamate
CID 145367345
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
2-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 22381518
4-(3-chloroprop-1-en-2-yloxymethyl)-2-methylidene-1,3-dioxolane
CID 89149316

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate?
The IUPAC name of 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate (CID 158834493) is 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate.
What is the SMILES notation for 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate?
The canonical SMILES for 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate is C=C1OCC(COC(=O)CC(=O)OCC2COC(=O)O2)O1.
What is the InChIKey of 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate?
The InChIKey is NHYKEIRFRCAZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O9/c1-7-16-3-8(20-7)4-17-10(13)2-11(14)18-5-9-6-19-12(15)21-9/h8-9H,1-6H2.
What are the key properties of 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate?
1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate has a molecular weight of 302.24 g/mol, XLogP of -0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate is sourced from PubChem (CID 158834493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).