4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one

C11H16O2 — CID 534880

IUPAC4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one
SMILESC=C(C)C(=C)CC1CCOC(=O)C1
InChIInChI=1S/C11H16O2/c1-8(2)9(3)6-10-4-5-13-11(12)7-10/h10H,1,3-7H2,2H3
InChIKeyYWCVXODUQUCRKS-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds3

About 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one

4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one (PubChem CID 534880) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one.

Molecular Properties

Compound Name4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one
PubChem CID534880
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one
SMILESC=C(C)C(=C)CC1CCOC(=O)C1
InChIInChI=1S/C11H16O2/c1-8(2)9(3)6-10-4-5-13-11(12)7-10/h10H,1,3-7H2,2H3
InChIKeyYWCVXODUQUCRKS-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
4-Isopropenyl-7-methyloxepan-2-one
CID 4488496
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
Ethyl 1-fluoro-4-methylenecyclohexanecarboxylate
CID 86731500
Propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate
CID 134421550
1-Methyl-4-methylenecyclohexanecarboxylic acid ethyl ester
CID 10464955

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one?
The IUPAC name of 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one (CID 534880) is 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one.
What is the SMILES notation for 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one?
The canonical SMILES for 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one is C=C(C)C(=C)CC1CCOC(=O)C1.
What is the InChIKey of 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one?
The InChIKey is YWCVXODUQUCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)9(3)6-10-4-5-13-11(12)7-10/h10H,1,3-7H2,2H3.
What are the key properties of 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one?
4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-methylidenebut-3-enyl)oxan-2-one is sourced from PubChem (CID 534880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).