(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate

C19H34O4 — CID 166898868

IUPAC(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate
SMILESCC(=O)OC(CC(O)CC(C)(C)C=CC(C)(C)C(C)=O)C(C)C
InChIInChI=1S/C19H34O4/c1-13(2)17(23-15(4)21)11-16(22)12-18(5,6)9-10-19(7,8)14(3)20/h9-10,13,16-17,22H,11-12H2,1-8H3
InChIKeyYAXHOBDIVWRJLB-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.91
Rot. Bonds9

About (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate

(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate (PubChem CID 166898868) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate.

Molecular Properties

Compound Name(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate
PubChem CID166898868
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate
SMILESCC(=O)OC(CC(O)CC(C)(C)C=CC(C)(C)C(C)=O)C(C)C
InChIInChI=1S/C19H34O4/c1-13(2)17(23-15(4)21)11-16(22)12-18(5,6)9-10-19(7,8)14(3)20/h9-10,13,16-17,22H,11-12H2,1-8H3
InChIKeyYAXHOBDIVWRJLB-UHFFFAOYSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
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 (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate?
The IUPAC name of (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate (CID 166898868) is (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate.
What is the SMILES notation for (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate?
The canonical SMILES for (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate is CC(=O)OC(CC(O)CC(C)(C)C=CC(C)(C)C(C)=O)C(C)C.
What is the InChIKey of (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate?
The InChIKey is YAXHOBDIVWRJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-13(2)17(23-15(4)21)11-16(22)12-18(5,6)9-10-19(7,8)14(3)20/h9-10,13,16-17,22H,11-12H2,1-8H3.
What are the key properties of (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate?
(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate has a molecular weight of 326.48 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate is sourced from PubChem (CID 166898868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).