(13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C19H32O3 — CID 141105209

IUPAC(13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC1(C)CC(=O)CCCCCC/C=C\CCOC(=O)C1(C)C
InChIInChI=1S/C19H32O3/c1-18(2)15-16(20)13-11-9-7-5-6-8-10-12-14-22-17(21)19(18,3)4/h8,10H,5-7,9,11-15H2,1-4H3/b10-8-
InChIKeyKRIDVQWHLSDXAD-NTMALXAHSA-N
MW308.46 g/mol
LogP4.84
Rot. Bonds

About (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 141105209) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID141105209
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC1(C)CC(=O)CCCCCC/C=C\CCOC(=O)C1(C)C
InChIInChI=1S/C19H32O3/c1-18(2)15-16(20)13-11-9-7-5-6-8-10-12-14-22-17(21)19(18,3)4/h8,10H,5-7,9,11-15H2,1-4H3/b10-8-
InChIKeyKRIDVQWHLSDXAD-NTMALXAHSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-oxacyclododec-9-en-2-one
CID 86140369
(10E)-1-oxacyclotridec-10-en-2-one
CID 14539994
(10Z)-cycloicos-10-en-1-one
CID 11254844
cyclohexanone;cyclohexene
CID 67659841
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
CID 150459671
(5E)-cycloheptadec-5-en-1-one
CID 13199934
(9Z)-1-oxacyclotetradec-9-en-2-one
CID 102124456
(11Z)-1-oxacyclooctadec-11-en-2-one
CID 146509910
(10Z)-1-oxacycloheptadec-10-en-2-one
CID 5355293
1-oxacyclohexadec-10-en-2-one
CID 72833343
(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione
CID 71658007
(11E)-1-oxacyclohexadec-11-en-2-one
CID 11107424

Frequently Asked Questions

What is the IUPAC name of (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 141105209) is (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is CC1(C)CC(=O)CCCCCC/C=C\CCOC(=O)C1(C)C.
What is the InChIKey of (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is KRIDVQWHLSDXAD-NTMALXAHSA-N. The full InChI is InChI=1S/C19H32O3/c1-18(2)15-16(20)13-11-9-7-5-6-8-10-12-14-22-17(21)19(18,3)4/h8,10H,5-7,9,11-15H2,1-4H3/b10-8-.
What are the key properties of (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 308.46 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-3,3,4,4-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 141105209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).