(2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate

C11H15BrO5 — CID 164883595

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate
SMILESC=C(CCCCBr)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C11H15BrO5/c1-8(4-2-3-5-12)10(13)15-6-9-7-16-11(14)17-9/h9H,1-7H2
InChIKeyHEZQMHKSEATBNJ-UHFFFAOYSA-N
MW307.14 g/mol
LogP2.19
Rot. Bonds7

About (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate

(2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate (PubChem CID 164883595) has the molecular formula C11H15BrO5 and a molecular weight of 307.14 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate
PubChem CID164883595
Molecular FormulaC11H15BrO5
Molecular Weight307.14 g/mol
Exact Mass306.01
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate
SMILESC=C(CCCCBr)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C11H15BrO5/c1-8(4-2-3-5-12)10(13)15-6-9-7-16-11(14)17-9/h9H,1-7H2
InChIKeyHEZQMHKSEATBNJ-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
ethane;(2-oxo-1,3-dioxolan-4-yl)methyl N-methylcarbamate
CID 145367345
2-[(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 22381518
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873
oxiran-2-ylmethyl 2-methylidenetetradecanoate
CID 22459422
1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
CID 158834493
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
methyl 2-[(2-oxo-1,3-dioxolan-4-yl)methyl]prop-2-enoate
CID 54352126
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate (CID 164883595) is (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate is C=C(CCCCBr)C(=O)OCC1COC(=O)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate?
The InChIKey is HEZQMHKSEATBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO5/c1-8(4-2-3-5-12)10(13)15-6-9-7-16-11(14)17-9/h9H,1-7H2.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate?
(2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate has a molecular weight of 307.14 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl 6-bromo-2-methylidenehexanoate is sourced from PubChem (CID 164883595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).