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

C13H20O5 — CID 157389006

IUPACbutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCO
InChIInChI=1S/C9H10O4.C4H10O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,2-4H2,1H3
InChIKeyKDPMIBMNNGCWTF-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.83
Rot. Bonds4

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

butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 157389006) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID157389006
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namebutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCO
InChIInChI=1S/C9H10O4.C4H10O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,2-4H2,1H3
InChIKeyKDPMIBMNNGCWTF-UHFFFAOYSA-N
XLogP1.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174533441
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700
3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174748475

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 157389006) is butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCO.
What is the InChIKey of butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is KDPMIBMNNGCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H10O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4-5/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,2-4H2,1H3.
What are the key properties of butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 157389006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).