6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate

C30H58O4 — CID 152566487

IUPAC6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C30H58O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-26-33-29(31)24-19-20-25-30(32)34-27-22-17-14-15-18-23-28(2)3/h28H,4-27H2,1-3H3
InChIKeyYQOZEGXAJCBXOY-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.33
Rot. Bonds26

About 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate

6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate (PubChem CID 152566487) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate.

Molecular Properties

Compound Name6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
PubChem CID152566487
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C30H58O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-26-33-29(31)24-19-20-25-30(32)34-27-22-17-14-15-18-23-28(2)3/h28H,4-27H2,1-3H3
InChIKeyYQOZEGXAJCBXOY-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate?
The IUPAC name of 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate (CID 152566487) is 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate.
What is the SMILES notation for 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate?
The canonical SMILES for 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate is CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate?
The InChIKey is YQOZEGXAJCBXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-26-33-29(31)24-19-20-25-30(32)34-27-22-17-14-15-18-23-28(2)3/h28H,4-27H2,1-3H3.
What are the key properties of 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate?
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.33, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate is sourced from PubChem (CID 152566487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).