2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate

C52H104O4 — CID 175815196

IUPAC2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate
SMILESCCCCCCCCCCCCCCC(CCC(C)CCCC(C)C)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/2C26H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(26(27)28)22-21-24(4)19-17-18-23(2)3;1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h23-25H,5-22H2,1-4H3,(H,27,28);25H,4-24H2,1-3H3
InChIKeyLTZSYVXTZCTSBU-UHFFFAOYSA-N
MW793.40 g/mol
LogP18.03
Rot. Bonds43

About 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate

2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate (PubChem CID 175815196) has the molecular formula C52H104O4 and a molecular weight of 793.40 g/mol. Its IUPAC name is 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate.

Molecular Properties

Compound Name2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate
PubChem CID175815196
Molecular FormulaC52H104O4
Molecular Weight793.40 g/mol
Exact Mass792.79
IUPAC Name2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate
SMILESCCCCCCCCCCCCCCC(CCC(C)CCCC(C)C)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/2C26H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(26(27)28)22-21-24(4)19-17-18-23(2)3;1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h23-25H,5-22H2,1-4H3,(H,27,28);25H,4-24H2,1-3H3
InChIKeyLTZSYVXTZCTSBU-UHFFFAOYSA-N
XLogP18.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.40
LogP ≤ 518.03
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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Related Compounds

16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
CID 175729949
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate?
The IUPAC name of 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate (CID 175815196) is 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate.
What is the SMILES notation for 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate?
The canonical SMILES for 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate is CCCCCCCCCCCCCCC(CCC(C)CCCC(C)C)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate?
The InChIKey is LTZSYVXTZCTSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(26(27)28)22-21-24(4)19-17-18-23(2)3;1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h23-25H,5-22H2,1-4H3,(H,27,28);25H,4-24H2,1-3H3.
What are the key properties of 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate?
2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate has a molecular weight of 793.40 g/mol, XLogP of 18.03, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate is sourced from PubChem (CID 175815196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).