(2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate

C32H56O5 — CID 74319112

IUPAC(2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate
SMILESCC(=O)OC(CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3
InChIKeyBKHZEULGRLICQT-UHFFFAOYSA-N
MW520.80 g/mol
LogP7.51
Rot. Bonds18

About (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate

(2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate (PubChem CID 74319112) has the molecular formula C32H56O5 and a molecular weight of 520.80 g/mol. Its IUPAC name is (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate.

Molecular Properties

Compound Name(2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate
PubChem CID74319112
Molecular FormulaC32H56O5
Molecular Weight520.80 g/mol
Exact Mass520.41
IUPAC Name(2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate
SMILESCC(=O)OC(CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3
InChIKeyBKHZEULGRLICQT-UHFFFAOYSA-N
XLogP7.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate?
The IUPAC name of (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate (CID 74319112) is (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate.
What is the SMILES notation for (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate?
The canonical SMILES for (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate is CC(=O)OC(CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)C(C)(C)O.
What is the InChIKey of (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate?
The InChIKey is BKHZEULGRLICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3.
What are the key properties of (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate?
(2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate has a molecular weight of 520.80 g/mol, XLogP of 7.51, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate is sourced from PubChem (CID 74319112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).