3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione

C14H18O3 — CID 134856786

IUPAC3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione
SMILESC=CCC1(C/C(C)=C(/C)C=C)C(=O)COC1=O
InChIInChI=1S/C14H18O3/c1-5-7-14(8-11(4)10(3)6-2)12(15)9-17-13(14)16/h5-6H,1-2,7-9H2,3-4H3/b11-10-
InChIKeyYRRMRQMGSZYQIT-KHPPLWFESA-N
MW234.29 g/mol
LogP2.59
Rot. Bonds5

About 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione

3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione (PubChem CID 134856786) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione
PubChem CID134856786
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione
SMILESC=CCC1(C/C(C)=C(/C)C=C)C(=O)COC1=O
InChIInChI=1S/C14H18O3/c1-5-7-14(8-11(4)10(3)6-2)12(15)9-17-13(14)16/h5-6H,1-2,7-9H2,3-4H3/b11-10-
InChIKeyYRRMRQMGSZYQIT-KHPPLWFESA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione (CID 134856786) is 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione is C=CCC1(C/C(C)=C(/C)C=C)C(=O)COC1=O.
What is the InChIKey of 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is YRRMRQMGSZYQIT-KHPPLWFESA-N. The full InChI is InChI=1S/C14H18O3/c1-5-7-14(8-11(4)10(3)6-2)12(15)9-17-13(14)16/h5-6H,1-2,7-9H2,3-4H3/b11-10-.
What are the key properties of 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione?
3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 234.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 134856786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).