(3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione

C16H26O3 — CID 123278351

IUPAC(3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione
SMILESC/C(=C1\CC(=O)OC1=O)C(C)(C)CC(C)C(C)(C)C
InChIInChI=1S/C16H26O3/c1-10(15(3,4)5)9-16(6,7)11(2)12-8-13(17)19-14(12)18/h10H,8-9H2,1-7H3/b12-11-
InChIKeyBYQCOPJYKCUOSJ-QXMHVHEDSA-N
MW266.38 g/mol
LogP3.87
Rot. Bonds3

About (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione

(3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione (PubChem CID 123278351) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione
PubChem CID123278351
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione
SMILESC/C(=C1\CC(=O)OC1=O)C(C)(C)CC(C)C(C)(C)C
InChIInChI=1S/C16H26O3/c1-10(15(3,4)5)9-16(6,7)11(2)12-8-13(17)19-14(12)18/h10H,8-9H2,1-7H3/b12-11-
InChIKeyBYQCOPJYKCUOSJ-QXMHVHEDSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione?
The IUPAC name of (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione (CID 123278351) is (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione.
What is the SMILES notation for (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione?
The canonical SMILES for (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione is C/C(=C1\CC(=O)OC1=O)C(C)(C)CC(C)C(C)(C)C.
What is the InChIKey of (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione?
The InChIKey is BYQCOPJYKCUOSJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H26O3/c1-10(15(3,4)5)9-16(6,7)11(2)12-8-13(17)19-14(12)18/h10H,8-9H2,1-7H3/b12-11-.
What are the key properties of (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione?
(3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione has a molecular weight of 266.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3,3,5,6,6-pentamethylheptan-2-ylidene)oxolane-2,5-dione is sourced from PubChem (CID 123278351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).