1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone

C9H12O3 — CID 134985667

IUPAC1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone
SMILESC/C=C\C1OC(C)=C(C(C)=O)O1
InChIInChI=1S/C9H12O3/c1-4-5-8-11-7(3)9(12-8)6(2)10/h4-5,8H,1-3H3/b5-4-
InChIKeyXBZXCRHYLLMPDL-PLNGDYQASA-N
MW168.19 g/mol
LogP1.76
Rot. Bonds2

About 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone

1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone (PubChem CID 134985667) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone
PubChem CID134985667
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone
SMILESC/C=C\C1OC(C)=C(C(C)=O)O1
InChIInChI=1S/C9H12O3/c1-4-5-8-11-7(3)9(12-8)6(2)10/h4-5,8H,1-3H3/b5-4-
InChIKeyXBZXCRHYLLMPDL-PLNGDYQASA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone (CID 134985667) is 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone is C/C=C\C1OC(C)=C(C(C)=O)O1.
What is the InChIKey of 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone?
The InChIKey is XBZXCRHYLLMPDL-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12O3/c1-4-5-8-11-7(3)9(12-8)6(2)10/h4-5,8H,1-3H3/b5-4-.
What are the key properties of 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone?
1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone has a molecular weight of 168.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone is sourced from PubChem (CID 134985667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).