(2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one

C14H20O3 — CID 135010281

IUPAC(2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one
SMILESCO/C=C/C=C\C(C)(C)C[C@@H]1OC(=O)C=C1C
InChIInChI=1S/C14H20O3/c1-11-9-13(15)17-12(11)10-14(2,3)7-5-6-8-16-4/h5-9,12H,10H2,1-4H3/b7-5-,8-6+/t12-/m0/s1
InChIKeyPLUCOANKCYICEI-HXIZUDPESA-N
MW236.31 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one

(2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one (PubChem CID 135010281) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one
PubChem CID135010281
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one
SMILESCO/C=C/C=C\C(C)(C)C[C@@H]1OC(=O)C=C1C
InChIInChI=1S/C14H20O3/c1-11-9-13(15)17-12(11)10-14(2,3)7-5-6-8-16-4/h5-9,12H,10H2,1-4H3/b7-5-,8-6+/t12-/m0/s1
InChIKeyPLUCOANKCYICEI-HXIZUDPESA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one (CID 135010281) is (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one is CO/C=C/C=C\C(C)(C)C[C@@H]1OC(=O)C=C1C.
What is the InChIKey of (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one?
The InChIKey is PLUCOANKCYICEI-HXIZUDPESA-N. The full InChI is InChI=1S/C14H20O3/c1-11-9-13(15)17-12(11)10-14(2,3)7-5-6-8-16-4/h5-9,12H,10H2,1-4H3/b7-5-,8-6+/t12-/m0/s1.
What are the key properties of (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one?
(2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3Z,5E)-6-methoxy-2,2-dimethylhexa-3,5-dienyl]-3-methyl-2H-furan-5-one is sourced from PubChem (CID 135010281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).