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

C12H17BrO4 — CID 155295986

IUPAC5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC(Br)C1(OC)C=C(OC)C=C(C(=O)O)C1
InChIInChI=1S/C12H17BrO4/c1-4-10(13)12(17-3)6-8(11(14)15)5-9(7-12)16-2/h5,7,10H,4,6H2,1-3H3,(H,14,15)
InChIKeySZYZHFGWORJDEA-UHFFFAOYSA-N
MW305.17 g/mol
LogP2.49
Rot. Bonds5

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

5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 155295986) has the molecular formula C12H17BrO4 and a molecular weight of 305.17 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID155295986
Molecular FormulaC12H17BrO4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC(Br)C1(OC)C=C(OC)C=C(C(=O)O)C1
InChIInChI=1S/C12H17BrO4/c1-4-10(13)12(17-3)6-8(11(14)15)5-9(7-12)16-2/h5,7,10H,4,6H2,1-3H3,(H,14,15)
InChIKeySZYZHFGWORJDEA-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid (CID 155295986) is 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is CCC(Br)C1(OC)C=C(OC)C=C(C(=O)O)C1.
What is the InChIKey of 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is SZYZHFGWORJDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4/c1-4-10(13)12(17-3)6-8(11(14)15)5-9(7-12)16-2/h5,7,10H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid?
5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 305.17 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 155295986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).