1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H15BrO4 — CID 174371786

IUPAC1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CC=CBr
InChIInChI=1S/C9H10O4.C3H5Br/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-3H,1H3
InChIKeyXZQCYLOFZPEWAT-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.96
Rot. Bonds2

About 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174371786) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174371786
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CC=CBr
InChIInChI=1S/C9H10O4.C3H5Br/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-3H,1H3
InChIKeyXZQCYLOFZPEWAT-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432

Frequently Asked Questions

What is the IUPAC name of 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174371786) is 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CC=CBr.
What is the InChIKey of 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is XZQCYLOFZPEWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C3H5Br/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-3H,1H3.
What are the key properties of 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 303.15 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174371786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).