(E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione

C18H32O4 — CID 59257760

IUPAC(E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](CC)C(=O)C(C)[C@H](CO)C(=O)CC
InChIInChI=1S/C18H32O4/c1-6-9-10-12(4)17(21)14(7-2)18(22)13(5)15(11-19)16(20)8-3/h6,9,12-15,17,19,21H,7-8,10-11H2,1-5H3/b9-6+/t12-,13?,14+,15+,17-/m1/s1
InChIKeyWLISFDZDEQJIMT-BIXDEYEBSA-N
MW312.45 g/mol
LogP2.77
Rot. Bonds11

About (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione

(E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione (PubChem CID 59257760) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione.

Molecular Properties

Compound Name(E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione
PubChem CID59257760
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](CC)C(=O)C(C)[C@H](CO)C(=O)CC
InChIInChI=1S/C18H32O4/c1-6-9-10-12(4)17(21)14(7-2)18(22)13(5)15(11-19)16(20)8-3/h6,9,12-15,17,19,21H,7-8,10-11H2,1-5H3/b9-6+/t12-,13?,14+,15+,17-/m1/s1
InChIKeyWLISFDZDEQJIMT-BIXDEYEBSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione?
The IUPAC name of (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione (CID 59257760) is (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione.
What is the SMILES notation for (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione?
The canonical SMILES for (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione is C/C=C/C[C@@H](C)[C@@H](O)[C@H](CC)C(=O)C(C)[C@H](CO)C(=O)CC.
What is the InChIKey of (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione?
The InChIKey is WLISFDZDEQJIMT-BIXDEYEBSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-10-12(4)17(21)14(7-2)18(22)13(5)15(11-19)16(20)8-3/h6,9,12-15,17,19,21H,7-8,10-11H2,1-5H3/b9-6+/t12-,13?,14+,15+,17-/m1/s1.
What are the key properties of (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione?
(E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione has a molecular weight of 312.45 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione is sourced from PubChem (CID 59257760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).