2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one

C16H22O4 — CID 134834035

IUPAC2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCC(/C=C/C1CC=CC(=O)O1)=C\C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O4/c1-12(7-9-13-5-4-6-15(17)19-13)8-10-14-11-18-16(2,3)20-14/h4,6-9,13-14H,5,10-11H2,1-3H3/b9-7+,12-8+/t13?,14-/m1/s1
InChIKeyMYMCQANJHKYHJU-SLCDYXAHSA-N
MW278.35 g/mol
LogP2.90
Rot. Bonds4

About 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one

2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one (PubChem CID 134834035) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
PubChem CID134834035
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCC(/C=C/C1CC=CC(=O)O1)=C\C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O4/c1-12(7-9-13-5-4-6-15(17)19-13)8-10-14-11-18-16(2,3)20-14/h4,6-9,13-14H,5,10-11H2,1-3H3/b9-7+,12-8+/t13?,14-/m1/s1
InChIKeyMYMCQANJHKYHJU-SLCDYXAHSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
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ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
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Methyl (2Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10012651
(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid
CID 14414094
Ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-YL]prop-2-enoate
CID 2724857
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one (CID 134834035) is 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one is CC(/C=C/C1CC=CC(=O)O1)=C\C[C@@H]1COC(C)(C)O1.
What is the InChIKey of 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is MYMCQANJHKYHJU-SLCDYXAHSA-N. The full InChI is InChI=1S/C16H22O4/c1-12(7-9-13-5-4-6-15(17)19-13)8-10-14-11-18-16(2,3)20-14/h4,6-9,13-14H,5,10-11H2,1-3H3/b9-7+,12-8+/t13?,14-/m1/s1.
What are the key properties of 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one?
2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 278.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134834035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).