butyl 3,4-dihydro-2H-pyran-2-carboxylate

C10H16O3 — CID 86185525

IUPACbutyl 3,4-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CCC=CO1
InChIInChI=1S/C10H16O3/c1-2-3-7-13-10(11)9-6-4-5-8-12-9/h5,8-9H,2-4,6-7H2,1H3
InChIKeyNVODQVZEVZGYPT-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.02
Rot. Bonds4

About butyl 3,4-dihydro-2H-pyran-2-carboxylate

butyl 3,4-dihydro-2H-pyran-2-carboxylate (PubChem CID 86185525) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is butyl 3,4-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namebutyl 3,4-dihydro-2H-pyran-2-carboxylate
PubChem CID86185525
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namebutyl 3,4-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CCC=CO1
InChIInChI=1S/C10H16O3/c1-2-3-7-13-10(11)9-6-4-5-8-12-9/h5,8-9H,2-4,6-7H2,1H3
InChIKeyNVODQVZEVZGYPT-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3,4-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of butyl 3,4-dihydro-2H-pyran-2-carboxylate (CID 86185525) is butyl 3,4-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for butyl 3,4-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for butyl 3,4-dihydro-2H-pyran-2-carboxylate is CCCCOC(=O)C1CCC=CO1.
What is the InChIKey of butyl 3,4-dihydro-2H-pyran-2-carboxylate?
The InChIKey is NVODQVZEVZGYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-3-7-13-10(11)9-6-4-5-8-12-9/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of butyl 3,4-dihydro-2H-pyran-2-carboxylate?
butyl 3,4-dihydro-2H-pyran-2-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 86185525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).