19-methylnonacosan-5-yl acetate

C32H64O2 — CID 91529378

IUPAC19-methylnonacosan-5-yl acetate
SMILESCCCCCCCCCCC(C)CCCCCCCCCCCCCC(CCCC)OC(C)=O
InChIInChI=1S/C32H64O2/c1-5-7-9-10-11-17-20-23-26-30(3)27-24-21-18-15-13-12-14-16-19-22-25-29-32(28-8-6-2)34-31(4)33/h30,32H,5-29H2,1-4H3
InChIKeyZDINTWNIYVGBBX-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.35
Rot. Bonds27

About 19-methylnonacosan-5-yl acetate

19-methylnonacosan-5-yl acetate (PubChem CID 91529378) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 19-methylnonacosan-5-yl acetate.

Molecular Properties

Compound Name19-methylnonacosan-5-yl acetate
PubChem CID91529378
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name19-methylnonacosan-5-yl acetate
SMILESCCCCCCCCCCC(C)CCCCCCCCCCCCCC(CCCC)OC(C)=O
InChIInChI=1S/C32H64O2/c1-5-7-9-10-11-17-20-23-26-30(3)27-24-21-18-15-13-12-14-16-19-22-25-29-32(28-8-6-2)34-31(4)33/h30,32H,5-29H2,1-4H3
InChIKeyZDINTWNIYVGBBX-UHFFFAOYSA-N
XLogP11.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-methylnonacosan-5-yl acetate?
The IUPAC name of 19-methylnonacosan-5-yl acetate (CID 91529378) is 19-methylnonacosan-5-yl acetate.
What is the SMILES notation for 19-methylnonacosan-5-yl acetate?
The canonical SMILES for 19-methylnonacosan-5-yl acetate is CCCCCCCCCCC(C)CCCCCCCCCCCCCC(CCCC)OC(C)=O.
What is the InChIKey of 19-methylnonacosan-5-yl acetate?
The InChIKey is ZDINTWNIYVGBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-5-7-9-10-11-17-20-23-26-30(3)27-24-21-18-15-13-12-14-16-19-22-25-29-32(28-8-6-2)34-31(4)33/h30,32H,5-29H2,1-4H3.
What are the key properties of 19-methylnonacosan-5-yl acetate?
19-methylnonacosan-5-yl acetate has a molecular weight of 480.86 g/mol, XLogP of 11.35, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methylnonacosan-5-yl acetate is sourced from PubChem (CID 91529378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).