(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione

C20H34O4 — CID 122407202

IUPAC(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
SMILESCCCCCCCCCCC/C(O)=C1/C(=O)C[C@@H](CCC)OC1=O
InChIInChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-14-17(21)19-18(22)15-16(13-4-2)24-20(19)23/h16,21H,3-15H2,1-2H3/b19-17+/t16-/m1/s1
InChIKeyGXZYAPGJXHLAQG-GWOGKKTRSA-N
MW338.49 g/mol
LogP5.40
Rot. Bonds12

About (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione

(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione (PubChem CID 122407202) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
PubChem CID122407202
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
SMILESCCCCCCCCCCC/C(O)=C1/C(=O)C[C@@H](CCC)OC1=O
InChIInChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-14-17(21)19-18(22)15-16(13-4-2)24-20(19)23/h16,21H,3-15H2,1-2H3/b19-17+/t16-/m1/s1
InChIKeyGXZYAPGJXHLAQG-GWOGKKTRSA-N
XLogP5.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
CID 118737611
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535
(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
CID 86276225
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione
CID 54711428
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
4-dodecyloxetan-2-one
CID 90110174
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845

Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione (CID 122407202) is (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione is CCCCCCCCCCC/C(O)=C1/C(=O)C[C@@H](CCC)OC1=O.
What is the InChIKey of (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione?
The InChIKey is GXZYAPGJXHLAQG-GWOGKKTRSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-14-17(21)19-18(22)15-16(13-4-2)24-20(19)23/h16,21H,3-15H2,1-2H3/b19-17+/t16-/m1/s1.
What are the key properties of (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione?
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione has a molecular weight of 338.49 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione is sourced from PubChem (CID 122407202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).