4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one

C13H18O3 — CID 178114093

IUPAC4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one
SMILESC=C/C=C(\C)CCC1CC(OC)=CC(=O)O1
InChIInChI=1S/C13H18O3/c1-4-5-10(2)6-7-11-8-12(15-3)9-13(14)16-11/h4-5,9,11H,1,6-8H2,2-3H3/b10-5+
InChIKeyBYHMERWAAQJFKE-BJMVGYQFSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds5

About 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one

4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one (PubChem CID 178114093) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one
PubChem CID178114093
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one
SMILESC=C/C=C(\C)CCC1CC(OC)=CC(=O)O1
InChIInChI=1S/C13H18O3/c1-4-5-10(2)6-7-11-8-12(15-3)9-13(14)16-11/h4-5,9,11H,1,6-8H2,2-3H3/b10-5+
InChIKeyBYHMERWAAQJFKE-BJMVGYQFSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
3-N-Butyl-4,5-Dihydrophthalide
CID 173843
Phomopsinone A
CID 101578423
Kava
CID 5281052
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959
6-Heptyl-4-methylpyran-2-one
CID 21520139
4-Methoxy-6-nonylpyran-2-one
CID 44264720
:3n-Valeryl-4,5-dihydrophthalide
CID 91704075
6-Heptyl-2H-pyran-2-one
CID 12271150
6-methyl-4-[(E)-3-(oxan-4-yloxy)prop-1-enyl]pyran-2-one
CID 44344394

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one (CID 178114093) is 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one is C=C/C=C(\C)CCC1CC(OC)=CC(=O)O1.
What is the InChIKey of 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is BYHMERWAAQJFKE-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-10(2)6-7-11-8-12(15-3)9-13(14)16-11/h4-5,9,11H,1,6-8H2,2-3H3/b10-5+.
What are the key properties of 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one?
4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 222.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3E)-3-methylhexa-3,5-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 178114093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).