16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid

C72H144O4 — CID 175729949

IUPAC16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC(C)C)C(=O)O.CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/2C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4;1-33(2)29-25-21-17-13-9-6-5-7-11-15-19-23-27-31-35(36(37)38)32-28-24-20-16-12-8-10-14-18-22-26-30-34(3)4/h34-35H,5-33H2,1-4H3;33-35H,5-32H2,1-4H3,(H,37,38)
InChIKeyROCFYTNUXBBZDF-UHFFFAOYSA-N
MW1073.94 g/mol
LogP25.69
Rot. Bonds62

About 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid

16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid (PubChem CID 175729949) has the molecular formula C72H144O4 and a molecular weight of 1073.94 g/mol. Its IUPAC name is 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid.

Molecular Properties

Compound Name16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
PubChem CID175729949
Molecular FormulaC72H144O4
Molecular Weight1073.94 g/mol
Exact Mass1073.11
IUPAC Name16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC(C)C)C(=O)O.CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/2C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4;1-33(2)29-25-21-17-13-9-6-5-7-11-15-19-23-27-31-35(36(37)38)32-28-24-20-16-12-8-10-14-18-22-26-30-34(3)4/h34-35H,5-33H2,1-4H3;33-35H,5-32H2,1-4H3,(H,37,38)
InChIKeyROCFYTNUXBBZDF-UHFFFAOYSA-N
XLogP25.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds62
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.94
LogP ≤ 525.69
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

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid?
The IUPAC name of 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid (CID 175729949) is 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid.
What is the SMILES notation for 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid?
The canonical SMILES for 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid is CC(C)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC(C)C)C(=O)O.CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid?
The InChIKey is ROCFYTNUXBBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4;1-33(2)29-25-21-17-13-9-6-5-7-11-15-19-23-27-31-35(36(37)38)32-28-24-20-16-12-8-10-14-18-22-26-30-34(3)4/h34-35H,5-33H2,1-4H3;33-35H,5-32H2,1-4H3,(H,37,38).
What are the key properties of 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid?
16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid has a molecular weight of 1073.94 g/mol, XLogP of 25.69, 62 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid is sourced from PubChem (CID 175729949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).