butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate

C13H20O3 — CID 10799171

IUPACbutyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate
SMILESC=CCC1(C(=O)OCCCC)CC=CCO1
InChIInChI=1S/C13H20O3/c1-3-5-10-15-12(14)13(8-4-2)9-6-7-11-16-13/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyQOULEXHHYRCPHC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds6

About butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate

butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate (PubChem CID 10799171) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namebutyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate
PubChem CID10799171
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namebutyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate
SMILESC=CCC1(C(=O)OCCCC)CC=CCO1
InChIInChI=1S/C13H20O3/c1-3-5-10-15-12(14)13(8-4-2)9-6-7-11-16-13/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyQOULEXHHYRCPHC-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920697
ethyl 3,3-difluoro-2-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 86690124
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
methyl 3,6-dihydro-2H-pyran-2-carboxylate
CID 13756578
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355
methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10631818
Ethyl 2-methoxy-6-methyl-2,5-dihydropyran-6-carboxylate
CID 12266257
methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441274
methyl (2S,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 101342640
Ethyl 5-methylidene-2-prop-2-enylfuran-2-carboxylate
CID 102600250
6,6-Dimethyldihydropyrane-2-carboxylic acid
CID 129670405
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553

Frequently Asked Questions

What is the IUPAC name of butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate?
The IUPAC name of butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate (CID 10799171) is butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate.
What is the SMILES notation for butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate?
The canonical SMILES for butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate is C=CCC1(C(=O)OCCCC)CC=CCO1.
What is the InChIKey of butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate?
The InChIKey is QOULEXHHYRCPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-10-15-12(14)13(8-4-2)9-6-7-11-16-13/h4,6-7H,2-3,5,8-11H2,1H3.
What are the key properties of butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate?
butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-prop-2-enyl-2,5-dihydropyran-6-carboxylate is sourced from PubChem (CID 10799171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).