CID 89010159

C9H14BBrO4 — CID 89010159

IUPAC—
SMILES[B]C(CCCC(Br)C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14BBrO4/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2/h6-7H,3-5H2,1-2H3
InChIKeyLCBSMPWIKPLZOT-UHFFFAOYSA-N
MW276.92 g/mol
LogP1.22
Rot. Bonds6

About CID 89010159

CID 89010159 (PubChem CID 89010159) has the molecular formula C9H14BBrO4 and a molecular weight of 276.92 g/mol.

Molecular Properties

Compound NameCID 89010159
PubChem CID89010159
Molecular FormulaC9H14BBrO4
Molecular Weight276.92 g/mol
Exact Mass276.02
IUPAC Name—
SMILES[B]C(CCCC(Br)C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14BBrO4/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2/h6-7H,3-5H2,1-2H3
InChIKeyLCBSMPWIKPLZOT-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.92
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2S)-2-bromotetradecanoate
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methyl 2-bromo-4-butoxybutanoate
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CID 89378962
CID 89378962
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol
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tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
CID 103262216
methyl 2-bromo-4-oxobutanoate
CID 141401171
(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
dimethyl 2-azido-5-bromohexanedioate
CID 11426390

Frequently Asked Questions

What is the IUPAC name of CID 89010159?
The IUPAC name of CID 89010159 (CID 89010159) is not available.
What is the SMILES notation for CID 89010159?
The canonical SMILES for CID 89010159 is [B]C(CCCC(Br)C(=O)OC)C(=O)OC.
What is the InChIKey of CID 89010159?
The InChIKey is LCBSMPWIKPLZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BBrO4/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2/h6-7H,3-5H2,1-2H3.
What are the key properties of CID 89010159?
CID 89010159 has a molecular weight of 276.92 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89010159 is sourced from PubChem (CID 89010159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).