(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one

C10H16O2 — CID 134870699

IUPAC(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one
SMILESCC/C=C/[C@H]1CCC(C)C(=O)O1
InChIInChI=1S/C10H16O2/c1-3-4-5-9-7-6-8(2)10(11)12-9/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+/t8?,9-/m0/s1
InChIKeyZYTHIXVGOXTDJQ-WJTSVQDESA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds2

About (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one

(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one (PubChem CID 134870699) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one
PubChem CID134870699
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one
SMILESCC/C=C/[C@H]1CCC(C)C(=O)O1
InChIInChI=1S/C10H16O2/c1-3-4-5-9-7-6-8(2)10(11)12-9/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+/t8?,9-/m0/s1
InChIKeyZYTHIXVGOXTDJQ-WJTSVQDESA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one?
The IUPAC name of (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one (CID 134870699) is (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one.
What is the SMILES notation for (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one?
The canonical SMILES for (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one is CC/C=C/[C@H]1CCC(C)C(=O)O1.
What is the InChIKey of (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one?
The InChIKey is ZYTHIXVGOXTDJQ-WJTSVQDESA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-9-7-6-8(2)10(11)12-9/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+/t8?,9-/m0/s1.
What are the key properties of (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one?
(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one is sourced from PubChem (CID 134870699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).