(3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran

C22H36O2 — CID 54606868

IUPAC(3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran
SMILESC/C=C(C)/C(CC)=C(/C)C(C)=O.CCC1=C(C)C(C)OC(C)=C1C
InChIInChI=1S/2C11H18O/c1-6-11-7(2)9(4)12-10(5)8(11)3;1-6-8(3)11(7-2)9(4)10(5)12/h9H,6H2,1-5H3;6H,7H2,1-5H3/b;8-6+,11-9-
InChIKeyBSIWIEFVJKHEFE-ZCAAJMDMSA-N
MW332.53 g/mol
LogP6.69
Rot. Bonds4

About (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran

(3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran (PubChem CID 54606868) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran.

Molecular Properties

Compound Name(3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran
PubChem CID54606868
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran
SMILESC/C=C(C)/C(CC)=C(/C)C(C)=O.CCC1=C(C)C(C)OC(C)=C1C
InChIInChI=1S/2C11H18O/c1-6-11-7(2)9(4)12-10(5)8(11)3;1-6-8(3)11(7-2)9(4)10(5)12/h9H,6H2,1-5H3;6H,7H2,1-5H3/b;8-6+,11-9-
InChIKeyBSIWIEFVJKHEFE-ZCAAJMDMSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran?
The IUPAC name of (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran (CID 54606868) is (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran.
What is the SMILES notation for (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran?
The canonical SMILES for (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran is C/C=C(C)/C(CC)=C(/C)C(C)=O.CCC1=C(C)C(C)OC(C)=C1C.
What is the InChIKey of (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran?
The InChIKey is BSIWIEFVJKHEFE-ZCAAJMDMSA-N. The full InChI is InChI=1S/2C11H18O/c1-6-11-7(2)9(4)12-10(5)8(11)3;1-6-8(3)11(7-2)9(4)10(5)12/h9H,6H2,1-5H3;6H,7H2,1-5H3/b;8-6+,11-9-.
What are the key properties of (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran?
(3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran has a molecular weight of 332.53 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran is sourced from PubChem (CID 54606868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).