(3-hydroxy-2,4-dimethylheptacosyl) acetate

C31H62O3 — CID 139587612

IUPAC(3-hydroxy-2,4-dimethylheptacosyl) acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(C)C(O)C(C)COC(C)=O
InChIInChI=1S/C31H62O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)31(33)29(3)27-34-30(4)32/h28-29,31,33H,5-27H2,1-4H3
InChIKeyRYPFOCBQDJKYPW-UHFFFAOYSA-N
MW482.83 g/mol
LogP9.78
Rot. Bonds26

About (3-hydroxy-2,4-dimethylheptacosyl) acetate

(3-hydroxy-2,4-dimethylheptacosyl) acetate (PubChem CID 139587612) has the molecular formula C31H62O3 and a molecular weight of 482.83 g/mol. Its IUPAC name is (3-hydroxy-2,4-dimethylheptacosyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-2,4-dimethylheptacosyl) acetate
PubChem CID139587612
Molecular FormulaC31H62O3
Molecular Weight482.83 g/mol
Exact Mass482.47
IUPAC Name(3-hydroxy-2,4-dimethylheptacosyl) acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(C)C(O)C(C)COC(C)=O
InChIInChI=1S/C31H62O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)31(33)29(3)27-34-30(4)32/h28-29,31,33H,5-27H2,1-4H3
InChIKeyRYPFOCBQDJKYPW-UHFFFAOYSA-N
XLogP9.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.83
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3-hydroxy-2,4-dimethylheptacosyl) acetate?
The IUPAC name of (3-hydroxy-2,4-dimethylheptacosyl) acetate (CID 139587612) is (3-hydroxy-2,4-dimethylheptacosyl) acetate.
What is the SMILES notation for (3-hydroxy-2,4-dimethylheptacosyl) acetate?
The canonical SMILES for (3-hydroxy-2,4-dimethylheptacosyl) acetate is CCCCCCCCCCCCCCCCCCCCCCCC(C)C(O)C(C)COC(C)=O.
What is the InChIKey of (3-hydroxy-2,4-dimethylheptacosyl) acetate?
The InChIKey is RYPFOCBQDJKYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)31(33)29(3)27-34-30(4)32/h28-29,31,33H,5-27H2,1-4H3.
What are the key properties of (3-hydroxy-2,4-dimethylheptacosyl) acetate?
(3-hydroxy-2,4-dimethylheptacosyl) acetate has a molecular weight of 482.83 g/mol, XLogP of 9.78, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,4-dimethylheptacosyl) acetate is sourced from PubChem (CID 139587612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).