(13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C21H36O5 — CID 141104272

IUPAC(13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCCC1C(=O)C(C)(C)CCC(=O)OCC/C=C(/C)CCCC(C)C1(O)O
InChIInChI=1S/C21H36O5/c1-6-17-19(23)20(4,5)13-12-18(22)26-14-8-10-15(2)9-7-11-16(3)21(17,24)25/h10,16-17,24-25H,6-9,11-14H2,1-5H3/b15-10-
InChIKeyXGFWQUNNFRDUIT-GDNBJRDFSA-N
MW368.51 g/mol
LogP3.77
Rot. Bonds1

About (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 141104272) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID141104272
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCCC1C(=O)C(C)(C)CCC(=O)OCC/C=C(/C)CCCC(C)C1(O)O
InChIInChI=1S/C21H36O5/c1-6-17-19(23)20(4,5)13-12-18(22)26-14-8-10-15(2)9-7-11-16(3)21(17,24)25/h10,16-17,24-25H,6-9,11-14H2,1-5H3/b15-10-
InChIKeyXGFWQUNNFRDUIT-GDNBJRDFSA-N
XLogP3.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 141104272) is (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is CCC1C(=O)C(C)(C)CCC(=O)OCC/C=C(/C)CCCC(C)C1(O)O.
What is the InChIKey of (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is XGFWQUNNFRDUIT-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H36O5/c1-6-17-19(23)20(4,5)13-12-18(22)26-14-8-10-15(2)9-7-11-16(3)21(17,24)25/h10,16-17,24-25H,6-9,11-14H2,1-5H3/b15-10-.
What are the key properties of (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 368.51 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-7-ethyl-8,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 141104272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).