1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one

C18H32O2 — CID 101491763

IUPAC1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one
SMILESCCCCCCC[C@@H]1C=CC[C@H](CC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-11-15-12-10-13-16(20-15)14-17(19)18(2,3)4/h10,12,15-16H,5-9,11,13-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyCUQUQOAGQIJBSM-HZPDHXFCSA-N
MW280.45 g/mol
LogP5.07
Rot. Bonds8

About 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one

1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 101491763) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one
PubChem CID101491763
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one
SMILESCCCCCCC[C@@H]1C=CC[C@H](CC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-11-15-12-10-13-16(20-15)14-17(19)18(2,3)4/h10,12,15-16H,5-9,11,13-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyCUQUQOAGQIJBSM-HZPDHXFCSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one (CID 101491763) is 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one is CCCCCCC[C@@H]1C=CC[C@H](CC(=O)C(C)(C)C)O1.
What is the InChIKey of 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is CUQUQOAGQIJBSM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-6-7-8-9-11-15-12-10-13-16(20-15)14-17(19)18(2,3)4/h10,12,15-16H,5-9,11,13-14H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one?
1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 280.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-6-heptyl-3,6-dihydro-2H-pyran-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 101491763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).