7-methyl-10-(oxan-2-yloxy)henicosan-8-one

C27H52O3 — CID 70401680

IUPAC7-methyl-10-(oxan-2-yloxy)henicosan-8-one
SMILESCCCCCCCCCCCC(CC(=O)C(C)CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H52O3/c1-4-6-8-10-11-12-13-14-16-20-25(30-27-21-17-18-22-29-27)23-26(28)24(3)19-15-9-7-5-2/h24-25,27H,4-23H2,1-3H3
InChIKeyAVKGXNPKUKVBIW-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.38
Rot. Bonds20

About 7-methyl-10-(oxan-2-yloxy)henicosan-8-one

7-methyl-10-(oxan-2-yloxy)henicosan-8-one (PubChem CID 70401680) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is 7-methyl-10-(oxan-2-yloxy)henicosan-8-one.

Molecular Properties

Compound Name7-methyl-10-(oxan-2-yloxy)henicosan-8-one
PubChem CID70401680
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name7-methyl-10-(oxan-2-yloxy)henicosan-8-one
SMILESCCCCCCCCCCCC(CC(=O)C(C)CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H52O3/c1-4-6-8-10-11-12-13-14-16-20-25(30-27-21-17-18-22-29-27)23-26(28)24(3)19-15-9-7-5-2/h24-25,27H,4-23H2,1-3H3
InChIKeyAVKGXNPKUKVBIW-UHFFFAOYSA-N
XLogP8.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.38
H-Bond Donors ≤ 50
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 7-methyl-10-(oxan-2-yloxy)henicosan-8-one?
The IUPAC name of 7-methyl-10-(oxan-2-yloxy)henicosan-8-one (CID 70401680) is 7-methyl-10-(oxan-2-yloxy)henicosan-8-one.
What is the SMILES notation for 7-methyl-10-(oxan-2-yloxy)henicosan-8-one?
The canonical SMILES for 7-methyl-10-(oxan-2-yloxy)henicosan-8-one is CCCCCCCCCCCC(CC(=O)C(C)CCCCCC)OC1CCCCO1.
What is the InChIKey of 7-methyl-10-(oxan-2-yloxy)henicosan-8-one?
The InChIKey is AVKGXNPKUKVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-4-6-8-10-11-12-13-14-16-20-25(30-27-21-17-18-22-29-27)23-26(28)24(3)19-15-9-7-5-2/h24-25,27H,4-23H2,1-3H3.
What are the key properties of 7-methyl-10-(oxan-2-yloxy)henicosan-8-one?
7-methyl-10-(oxan-2-yloxy)henicosan-8-one has a molecular weight of 424.71 g/mol, XLogP of 8.38, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10-(oxan-2-yloxy)henicosan-8-one is sourced from PubChem (CID 70401680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).