(3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione

C11H16O3 — CID 155524477

IUPAC(3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione
SMILESCCCCC/C=C1/C(=O)OC(=O)[C@@H]1C
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h7-8H,3-6H2,1-2H3/b9-7+/t8-/m1/s1
InChIKeyCQYSGHRICXNCSJ-KGOFQHAKSA-N
MW196.25 g/mol
LogP2.21
Rot. Bonds4

About (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione

(3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione (PubChem CID 155524477) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name(3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione
PubChem CID155524477
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione
SMILESCCCCC/C=C1/C(=O)OC(=O)[C@@H]1C
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h7-8H,3-6H2,1-2H3/b9-7+/t8-/m1/s1
InChIKeyCQYSGHRICXNCSJ-KGOFQHAKSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione?
The IUPAC name of (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione (CID 155524477) is (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione.
What is the SMILES notation for (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione?
The canonical SMILES for (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione is CCCCC/C=C1/C(=O)OC(=O)[C@@H]1C.
What is the InChIKey of (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione?
The InChIKey is CQYSGHRICXNCSJ-KGOFQHAKSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h7-8H,3-6H2,1-2H3/b9-7+/t8-/m1/s1.
What are the key properties of (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione?
(3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione has a molecular weight of 196.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-3-hexylidene-4-methyloxolane-2,5-dione is sourced from PubChem (CID 155524477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).