(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate

C14H25BrO4 — CID 10688302

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
SMILESCC1(C)OCC(COC(=O)CCCCCCCBr)O1
InChIInChI=1S/C14H25BrO4/c1-14(2)18-11-12(19-14)10-17-13(16)8-6-4-3-5-7-9-15/h12H,3-11H2,1-2H3
InChIKeyOBUXNQLIJYMSHE-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.42
Rot. Bonds9

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate (PubChem CID 10688302) has the molecular formula C14H25BrO4 and a molecular weight of 337.25 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
PubChem CID10688302
Molecular FormulaC14H25BrO4
Molecular Weight337.25 g/mol
Exact Mass336.09
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
SMILESCC1(C)OCC(COC(=O)CCCCCCCBr)O1
InChIInChI=1S/C14H25BrO4/c1-14(2)18-11-12(19-14)10-17-13(16)8-6-4-3-5-7-9-15/h12H,3-11H2,1-2H3
InChIKeyOBUXNQLIJYMSHE-UHFFFAOYSA-N
XLogP3.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
CID 10834719
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]ethoxy]acetate
CID 163831813
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
(4R)-4-(8-bromooctyl)-2,2-dimethyl-1,3-dioxolane
CID 15540488
4-(5-bromopentyl)-2,2-dimethyl-1,3-dioxolane
CID 13151642

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate (CID 10688302) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate is CC1(C)OCC(COC(=O)CCCCCCCBr)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate?
The InChIKey is OBUXNQLIJYMSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO4/c1-14(2)18-11-12(19-14)10-17-13(16)8-6-4-3-5-7-9-15/h12H,3-11H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate has a molecular weight of 337.25 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate is sourced from PubChem (CID 10688302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).