2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane

C17H33FO2 — CID 144558803

IUPAC2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane
SMILESC=C.CC.CC.CCC(C(=O)O)C1=CCCC=C1.CF
InChIInChI=1S/C10H14O2.2C2H6.C2H4.CH3F/c1-2-9(10(11)12)8-6-4-3-5-7-8;4*1-2/h4,6-7,9H,2-3,5H2,1H3,(H,11,12);2*1-2H3;1-2H2;1H3
InChIKeyCUYAWSRQEBUXSF-UHFFFAOYSA-N
MW288.45 g/mol
LogP5.81
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane

2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane (PubChem CID 144558803) has the molecular formula C17H33FO2 and a molecular weight of 288.45 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane
PubChem CID144558803
Molecular FormulaC17H33FO2
Molecular Weight288.45 g/mol
Exact Mass288.25
IUPAC Name2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane
SMILESC=C.CC.CC.CCC(C(=O)O)C1=CCCC=C1.CF
InChIInChI=1S/C10H14O2.2C2H6.C2H4.CH3F/c1-2-9(10(11)12)8-6-4-3-5-7-8;4*1-2/h4,6-7,9H,2-3,5H2,1H3,(H,11,12);2*1-2H3;1-2H2;1H3
InChIKeyCUYAWSRQEBUXSF-UHFFFAOYSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,4-Dihydrophenyl) propionic acid
CID 58541102
3-(1-Fluoroethenyl)-2-methylpent-3-enoic acid
CID 56974742
1-Fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67202513
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-Ethyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67701625
2-(4-Ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid
CID 87928458
2-(3-Fluorocyclohexa-1,5-dien-1-yl)pent-4-enoic acid
CID 89205124
2,6-Difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 90119438
2-Fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 91552310
3-Ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid
CID 123290447
3-Ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid
CID 123538746
3-Ethenyl-4-fluoro-2-prop-2-enylhexa-3,5-dienoic acid
CID 123572711

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane (CID 144558803) is 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane is C=C.CC.CC.CCC(C(=O)O)C1=CCCC=C1.CF.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane?
The InChIKey is CUYAWSRQEBUXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.2C2H6.C2H4.CH3F/c1-2-9(10(11)12)8-6-4-3-5-7-8;4*1-2/h4,6-7,9H,2-3,5H2,1H3,(H,11,12);2*1-2H3;1-2H2;1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane?
2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane has a molecular weight of 288.45 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylbutanoic acid;ethane;ethene;fluoromethane is sourced from PubChem (CID 144558803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).