2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H16O5 — CID 175200308

IUPAC2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCOC=C1C(C(=O)O)=CC=CC1C(=O)O
InChIInChI=1S/C13H16O5/c1-2-3-7-18-8-11-9(12(14)15)5-4-6-10(11)13(16)17/h4-6,8-9H,2-3,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQKIROUUMRXVMKF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.97
Rot. Bonds6

About 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 175200308) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID175200308
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCOC=C1C(C(=O)O)=CC=CC1C(=O)O
InChIInChI=1S/C13H16O5/c1-2-3-7-18-8-11-9(12(14)15)5-4-6-10(11)13(16)17/h4-6,8-9H,2-3,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQKIROUUMRXVMKF-UHFFFAOYSA-N
XLogP1.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-butoxycyclohexa-2,4-diene-1-carboxylic acid
CID 175024071
benzene;butyl formate;formic acid
CID 174830214
2-(butoxymethylidene)propanedioic acid
CID 149150850
2-butoxycyclohexa-2,4-diene-1-carboxylic acid
CID 89337689
acetic acid;pentylmercury
CID 88743685
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11442043
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 150388927
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020
phenyl 3-butoxyprop-2-enoate
CID 67200074

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 175200308) is 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCOC=C1C(C(=O)O)=CC=CC1C(=O)O.
What is the InChIKey of 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is QKIROUUMRXVMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-3-7-18-8-11-9(12(14)15)5-4-6-10(11)13(16)17/h4-6,8-9H,2-3,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 175200308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).