1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H19FO5 — CID 174769809

IUPAC1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCC(O)F
InChIInChI=1S/C9H10O4.C4H9FO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4(5)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4,6H,2-3H2,1H3
InChIKeyZEHWAGSTHSDDLR-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.12
Rot. Bonds4

About 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174769809) has the molecular formula C13H19FO5 and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174769809
Molecular FormulaC13H19FO5
Molecular Weight274.29 g/mol
Exact Mass274.12
IUPAC Name1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCC(O)F
InChIInChI=1S/C9H10O4.C4H9FO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4(5)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4,6H,2-3H2,1H3
InChIKeyZEHWAGSTHSDDLR-UHFFFAOYSA-N
XLogP2.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
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CID 157267381
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174533441
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CID 174804700
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine
CID 174601188
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174769809) is 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCC(O)F.
What is the InChIKey of 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is ZEHWAGSTHSDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H9FO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4(5)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4,6H,2-3H2,1H3.
What are the key properties of 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 274.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174769809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).