3,3-dimethylhex-5-enyl furan-2-carboxylate

C13H18O3 — CID 134970089

IUPAC3,3-dimethylhex-5-enyl furan-2-carboxylate
SMILESC=CCC(C)(C)CCOC(=O)c1ccco1
InChIInChI=1S/C13H18O3/c1-4-7-13(2,3)8-10-16-12(14)11-6-5-9-15-11/h4-6,9H,1,7-8,10H2,2-3H3
InChIKeyVQNGQJJQDLOJLA-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.43
Rot. Bonds6

About 3,3-dimethylhex-5-enyl furan-2-carboxylate

3,3-dimethylhex-5-enyl furan-2-carboxylate (PubChem CID 134970089) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3,3-dimethylhex-5-enyl furan-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylhex-5-enyl furan-2-carboxylate
PubChem CID134970089
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3,3-dimethylhex-5-enyl furan-2-carboxylate
SMILESC=CCC(C)(C)CCOC(=O)c1ccco1
InChIInChI=1S/C13H18O3/c1-4-7-13(2,3)8-10-16-12(14)11-6-5-9-15-11/h4-6,9H,1,7-8,10H2,2-3H3
InChIKeyVQNGQJJQDLOJLA-UHFFFAOYSA-N
XLogP3.43
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-trimethylstannylpropyl furan-2-carboxylate
CID 12901421
bromomethyl furan-2-carboxylate
CID 54363056
3-(furan-2-carbonyloxy)propane-1-sulfonic acid
CID 88573646
3-(furan-2-carbonyloxy)propane-1-sulfonate
CID 140586101
6-chlorohexyl furan-2-carboxylate
CID 91704997
[(2S)-3-hydroxy-2-methyl-2-phenylpropyl] furan-2-carboxylate
CID 11402713
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814464
[tert-butyl(dimethyl)silyl] furan-2-carboxylate
CID 580774
3-(3-methylbutylamino)propyl furan-2-carboxylate
CID 82532005
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate
CID 47079536
N'-(4-methylnon-1-en-4-yl)furan-2-carbohydrazide
CID 134860431
2-(1-methylpyrrolidin-2-yl)ethyl furan-2-carboxylate
CID 23738695

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhex-5-enyl furan-2-carboxylate?
The IUPAC name of 3,3-dimethylhex-5-enyl furan-2-carboxylate (CID 134970089) is 3,3-dimethylhex-5-enyl furan-2-carboxylate.
What is the SMILES notation for 3,3-dimethylhex-5-enyl furan-2-carboxylate?
The canonical SMILES for 3,3-dimethylhex-5-enyl furan-2-carboxylate is C=CCC(C)(C)CCOC(=O)c1ccco1.
What is the InChIKey of 3,3-dimethylhex-5-enyl furan-2-carboxylate?
The InChIKey is VQNGQJJQDLOJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-7-13(2,3)8-10-16-12(14)11-6-5-9-15-11/h4-6,9H,1,7-8,10H2,2-3H3.
What are the key properties of 3,3-dimethylhex-5-enyl furan-2-carboxylate?
3,3-dimethylhex-5-enyl furan-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-5-enyl furan-2-carboxylate is sourced from PubChem (CID 134970089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).