3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione

C12H18O3 — CID 5355728

IUPAC3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione
SMILESC/C(=C/C1CC(=O)OC1=O)CC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h5,9H,6-7H2,1-4H3/b8-5-
InChIKeyVAWNKQGQEGSSNK-YVMONPNESA-N
MW210.27 g/mol
LogP2.46
Rot. Bonds2

About 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione

3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione (PubChem CID 5355728) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione
PubChem CID5355728
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione
SMILESC/C(=C/C1CC(=O)OC1=O)CC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h5,9H,6-7H2,1-4H3/b8-5-
InChIKeyVAWNKQGQEGSSNK-YVMONPNESA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.46
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'}

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Related Compounds

1-Octenyl succinic anhydride
CID 5362721
3,3,4-Tris(2-methylprop-1-en-1-yl)oxolane-2,5-dione
CID 115481
3-Octenylsuccinic anhydride
CID 24442
3-[(E)-hex-1-enyl]oxolane-2,5-dione
CID 6440038
3,3,4,4-tetrakis[(E)-prop-1-enyl]tetrahydrofuran-2,5-dione
CID 6288603
Hexenyl succinic anhydride
CID 148309
3-(2-Methylprop-1-en-1-yl)oxolane-2,5-dione
CID 15165158
Octenyloctenyl succinic anhydride
CID 141166375
Butanedioic acid, 2-(2,4,4-trimethylpentyl)-, 1,4-dimethyl ester, didehydro deriv.
CID 6441776
3-(7-Methyloct-1-EN-1-YL)oxolane-2,5-dione
CID 53964218
Isooctenylsuccinic anhydride
CID 54029543
3,3,4,4-Tetra(1-propenyl)dihydro-2,5-furandione
CID 237745

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione (CID 5355728) is 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione is C/C(=C/C1CC(=O)OC1=O)CC(C)(C)C.
What is the InChIKey of 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione?
The InChIKey is VAWNKQGQEGSSNK-YVMONPNESA-N. The full InChI is InChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h5,9H,6-7H2,1-4H3/b8-5-.
What are the key properties of 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione?
3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione has a molecular weight of 210.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione is sourced from PubChem (CID 5355728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).