8-methylnonyl 2-hydroxyoctadecanoate

C28H56O3 — CID 57376812

IUPAC8-methylnonyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27(29)28(30)31-25-22-19-16-17-20-23-26(2)3/h26-27,29H,4-25H2,1-3H3
InChIKeyIWCZTNFIBBGASK-UHFFFAOYSA-N
MW440.75 g/mol
LogP8.76
Rot. Bonds24

About 8-methylnonyl 2-hydroxyoctadecanoate

8-methylnonyl 2-hydroxyoctadecanoate (PubChem CID 57376812) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is 8-methylnonyl 2-hydroxyoctadecanoate.

Molecular Properties

Compound Name8-methylnonyl 2-hydroxyoctadecanoate
PubChem CID57376812
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Name8-methylnonyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27(29)28(30)31-25-22-19-16-17-20-23-26(2)3/h26-27,29H,4-25H2,1-3H3
InChIKeyIWCZTNFIBBGASK-UHFFFAOYSA-N
XLogP8.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 58.76
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 8-methylnonyl 2-hydroxyoctadecanoate?
The IUPAC name of 8-methylnonyl 2-hydroxyoctadecanoate (CID 57376812) is 8-methylnonyl 2-hydroxyoctadecanoate.
What is the SMILES notation for 8-methylnonyl 2-hydroxyoctadecanoate?
The canonical SMILES for 8-methylnonyl 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)C(=O)OCCCCCCCC(C)C.
What is the InChIKey of 8-methylnonyl 2-hydroxyoctadecanoate?
The InChIKey is IWCZTNFIBBGASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27(29)28(30)31-25-22-19-16-17-20-23-26(2)3/h26-27,29H,4-25H2,1-3H3.
What are the key properties of 8-methylnonyl 2-hydroxyoctadecanoate?
8-methylnonyl 2-hydroxyoctadecanoate has a molecular weight of 440.75 g/mol, XLogP of 8.76, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 2-hydroxyoctadecanoate is sourced from PubChem (CID 57376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).