(4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one

C11H16O2 — CID 118343830

IUPAC(4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(C)(C)/C1=C/CCC
InChIInChI=1S/C11H16O2/c1-5-6-7-9-8(2)10(12)13-11(9,3)4/h7H,2,5-6H2,1,3-4H3/b9-7+
InChIKeyOZTHTKRJIORWAR-VQHVLOKHSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds2

About (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one

(4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one (PubChem CID 118343830) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one
PubChem CID118343830
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(C)(C)/C1=C/CCC
InChIInChI=1S/C11H16O2/c1-5-6-7-9-8(2)10(12)13-11(9,3)4/h7H,2,5-6H2,1,3-4H3/b9-7+
InChIKeyOZTHTKRJIORWAR-VQHVLOKHSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one?
The IUPAC name of (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one (CID 118343830) is (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one is C=C1C(=O)OC(C)(C)/C1=C/CCC.
What is the InChIKey of (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one?
The InChIKey is OZTHTKRJIORWAR-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-6-7-9-8(2)10(12)13-11(9,3)4/h7H,2,5-6H2,1,3-4H3/b9-7+.
What are the key properties of (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one?
(4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-butylidene-5,5-dimethyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 118343830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).