[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate

C22H38O4 — CID 16681370

IUPAC[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@H](C)[C@H](O)CC=C(C)C
InChIInChI=1S/C22H38O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h10,12,14,19,22-23,25H,6-9,11,13,15-16H2,1-5H3/b18-14+,21-10-/t19-,22+/m0/s1
InChIKeyJZVYLXIIJTXKCL-CSQYNZLRSA-N
MW366.54 g/mol
LogP4.72
Rot. Bonds13

About [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate

[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate (PubChem CID 16681370) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate.

Molecular Properties

Compound Name[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
PubChem CID16681370
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
SMILESCC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@H](C)[C@H](O)CC=C(C)C
InChIInChI=1S/C22H38O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h10,12,14,19,22-23,25H,6-9,11,13,15-16H2,1-5H3/b18-14+,21-10-/t19-,22+/m0/s1
InChIKeyJZVYLXIIJTXKCL-CSQYNZLRSA-N
XLogP4.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.72
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 [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate?
The IUPAC name of [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate (CID 16681370) is [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate.
What is the SMILES notation for [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate?
The canonical SMILES for [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate is CC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@H](C)[C@H](O)CC=C(C)C.
What is the InChIKey of [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate?
The InChIKey is JZVYLXIIJTXKCL-CSQYNZLRSA-N. The full InChI is InChI=1S/C22H38O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h10,12,14,19,22-23,25H,6-9,11,13,15-16H2,1-5H3/b18-14+,21-10-/t19-,22+/m0/s1.
What are the key properties of [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate?
[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate has a molecular weight of 366.54 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate is sourced from PubChem (CID 16681370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).