5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal

C28H52O2 — CID 88790520

IUPAC5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal
SMILESC=CCC(C)CC(C)(CCCCCCCCCCCC)C(=O)CC(C)CCCC=O
InChIInChI=1S/C28H52O2/c1-6-8-9-10-11-12-13-14-15-17-21-28(5,24-26(4)19-7-2)27(30)23-25(3)20-16-18-22-29/h7,22,25-26H,2,6,8-21,23-24H2,1,3-5H3
InChIKeyIOXYMJJLNRRZOW-UHFFFAOYSA-N
MW420.72 g/mol
LogP8.87
Rot. Bonds22

About 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal

5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal (PubChem CID 88790520) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal.

Molecular Properties

Compound Name5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal
PubChem CID88790520
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal
SMILESC=CCC(C)CC(C)(CCCCCCCCCCCC)C(=O)CC(C)CCCC=O
InChIInChI=1S/C28H52O2/c1-6-8-9-10-11-12-13-14-15-17-21-28(5,24-26(4)19-7-2)27(30)23-25(3)20-16-18-22-29/h7,22,25-26H,2,6,8-21,23-24H2,1,3-5H3
InChIKeyIOXYMJJLNRRZOW-UHFFFAOYSA-N
XLogP8.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal?
The IUPAC name of 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal (CID 88790520) is 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal.
What is the SMILES notation for 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal?
The canonical SMILES for 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal is C=CCC(C)CC(C)(CCCCCCCCCCCC)C(=O)CC(C)CCCC=O.
What is the InChIKey of 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal?
The InChIKey is IOXYMJJLNRRZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-6-8-9-10-11-12-13-14-15-17-21-28(5,24-26(4)19-7-2)27(30)23-25(3)20-16-18-22-29/h7,22,25-26H,2,6,8-21,23-24H2,1,3-5H3.
What are the key properties of 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal?
5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal has a molecular weight of 420.72 g/mol, XLogP of 8.87, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-8-(2-methylpent-4-enyl)-7-oxoicosanal is sourced from PubChem (CID 88790520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).