[(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate

C27H52O3 — CID 10646025

IUPAC[(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate
SMILESCCC(C)C/C=C/C(C)C(CCC(C)CCCC(C)CCCC(C)(C)O)OC(C)=O
InChIInChI=1S/C27H52O3/c1-9-21(2)13-11-17-24(5)26(30-25(6)28)19-18-23(4)15-10-14-22(3)16-12-20-27(7,8)29/h11,17,21-24,26,29H,9-10,12-16,18-20H2,1-8H3/b17-11+
InChIKeyHVKXGCUZQCNXBX-GZTJUZNOSA-N
MW424.71 g/mol
LogP7.71
Rot. Bonds17

About [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate

[(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate (PubChem CID 10646025) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate.

Molecular Properties

Compound Name[(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate
PubChem CID10646025
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name[(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate
SMILESCCC(C)C/C=C/C(C)C(CCC(C)CCCC(C)CCCC(C)(C)O)OC(C)=O
InChIInChI=1S/C27H52O3/c1-9-21(2)13-11-17-24(5)26(30-25(6)28)19-18-23(4)15-10-14-22(3)16-12-20-27(7,8)29/h11,17,21-24,26,29H,9-10,12-16,18-20H2,1-8H3/b17-11+
InChIKeyHVKXGCUZQCNXBX-GZTJUZNOSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate with MolForge

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Related Compounds

[(2R,6R)-6,10-dimethylundec-3-en-2-yl] acetate
CID 54562793
(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate
CID 135038679
2,8-dimethyldecan-2-ol
CID 122367233
(E)-3,7,11,15,19-pentamethylicos-5-ene-8,9-diol
CID 101020780
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
(E)-2,6-dimethyloct-3-enoic acid
CID 155168797
(3E,6S,10S,14S)-2,6,10,14-tetramethylhexadeca-1,3-diene
CID 162845689
6,10-dimethyldodecan-2-one
CID 14707953
(E,6R)-6,10-dimethyl-1-phenylsulfanylundec-3-ene-2,10-diol
CID 22814172
9-amino-2,6-dimethylnonan-2-ol
CID 55254540
(E)-2,6-dimethyloct-3-en-2-ol
CID 6365952
2,6-dimethyloct-3-en-2-ol
CID 3019835

Frequently Asked Questions

What is the IUPAC name of [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate?
The IUPAC name of [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate (CID 10646025) is [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate.
What is the SMILES notation for [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate?
The canonical SMILES for [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate is CCC(C)C/C=C/C(C)C(CCC(C)CCCC(C)CCCC(C)(C)O)OC(C)=O.
What is the InChIKey of [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate?
The InChIKey is HVKXGCUZQCNXBX-GZTJUZNOSA-N. The full InChI is InChI=1S/C27H52O3/c1-9-21(2)13-11-17-24(5)26(30-25(6)28)19-18-23(4)15-10-14-22(3)16-12-20-27(7,8)29/h11,17,21-24,26,29H,9-10,12-16,18-20H2,1-8H3/b17-11+.
What are the key properties of [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate?
[(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate has a molecular weight of 424.71 g/mol, XLogP of 7.71, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate is sourced from PubChem (CID 10646025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).