5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

C10H13BrO4 — CID 155296047

IUPAC5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC(Br)C1(O)C=C(O)C=C(C(=O)O)C1
InChIInChI=1S/C10H13BrO4/c1-2-8(11)10(15)4-6(9(13)14)3-7(12)5-10/h3,5,8,12,15H,2,4H2,1H3,(H,13,14)
InChIKeyWRELGVRCIKTILH-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.75
Rot. Bonds3

About 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 155296047) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID155296047
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC(Br)C1(O)C=C(O)C=C(C(=O)O)C1
InChIInChI=1S/C10H13BrO4/c1-2-8(11)10(15)4-6(9(13)14)3-7(12)5-10/h3,5,8,12,15H,2,4H2,1H3,(H,13,14)
InChIKeyWRELGVRCIKTILH-UHFFFAOYSA-N
XLogP1.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (CID 155296047) is 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is CCC(Br)C1(O)C=C(O)C=C(C(=O)O)C1.
What is the InChIKey of 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is WRELGVRCIKTILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4/c1-2-8(11)10(15)4-6(9(13)14)3-7(12)5-10/h3,5,8,12,15H,2,4H2,1H3,(H,13,14).
What are the key properties of 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 277.11 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 155296047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).