4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran

C12H22O — CID 147653351

IUPAC4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran
SMILESCCC(C)C1=C(C(C)C)COCC1
InChIInChI=1S/C12H22O/c1-5-10(4)11-6-7-13-8-12(11)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyGJYDAMCQWWCARB-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.41
Rot. Bonds3

About 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran

4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran (PubChem CID 147653351) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran
PubChem CID147653351
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran
SMILESCCC(C)C1=C(C(C)C)COCC1
InChIInChI=1S/C12H22O/c1-5-10(4)11-6-7-13-8-12(11)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyGJYDAMCQWWCARB-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran?
The IUPAC name of 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran (CID 147653351) is 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran?
The canonical SMILES for 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran is CCC(C)C1=C(C(C)C)COCC1.
What is the InChIKey of 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran?
The InChIKey is GJYDAMCQWWCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-10(4)11-6-7-13-8-12(11)9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran?
4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran has a molecular weight of 182.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-5-propan-2-yl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 147653351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).