1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H22O5 — CID 174772432

IUPAC1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=COCCCC.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C6H12O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-6-7-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4H,2-3,5-6H2,1H3
InChIKeyNCQQCXUCKCAGBX-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.99
Rot. Bonds6

About 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174772432) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174772432
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=COCCCC.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C6H12O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-6-7-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4H,2-3,5-6H2,1H3
InChIKeyNCQQCXUCKCAGBX-UHFFFAOYSA-N
XLogP2.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.99
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

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;octan-1-ol
CID 161038565
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-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate
CID 174542055
(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161154462
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174533441

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174772432) is 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C=COCCCC.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is NCQQCXUCKCAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C6H12O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-6-7-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4H,2-3,5-6H2,1H3.
What are the key properties of 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174772432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).