(2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one

C14H20O2 — CID 45258559

IUPAC(2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCCC(=C/C(C)C)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C14H20O2/c1-4-12(10-11(2)3)8-9-13-6-5-7-14(15)16-13/h5,7-11,13H,4,6H2,1-3H3/b9-8+,12-10-/t13-/m1/s1
InChIKeyRSJHYHGYEDNIJP-VVPDHUOLSA-N
MW220.31 g/mol
LogP3.41
Rot. Bonds4

About (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one (PubChem CID 45258559) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one
PubChem CID45258559
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCCC(=C/C(C)C)/C=C/[C@H]1CC=CC(=O)O1
InChIInChI=1S/C14H20O2/c1-4-12(10-11(2)3)8-9-13-6-5-7-14(15)16-13/h5,7-11,13H,4,6H2,1-3H3/b9-8+,12-10-/t13-/m1/s1
InChIKeyRSJHYHGYEDNIJP-VVPDHUOLSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one (CID 45258559) is (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one is CCC(=C/C(C)C)/C=C/[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is RSJHYHGYEDNIJP-VVPDHUOLSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-12(10-11(2)3)8-9-13-6-5-7-14(15)16-13/h5,7-11,13H,4,6H2,1-3H3/b9-8+,12-10-/t13-/m1/s1.
What are the key properties of (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 220.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 45258559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).