16-methylheptadecanoic acid;bis(octadecanoic acid)

C54H108O6 — CID 160563934

IUPAC16-methylheptadecanoic acid;bis(octadecanoic acid)
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/3C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17H,3-16H2,1-2H3,(H,19,20);2*2-17H2,1H3,(H,19,20)
InChIKeyQZRHGRMBBJLPKK-UHFFFAOYSA-N
MW853.45 g/mol
LogP18.85
Rot. Bonds47

About 16-methylheptadecanoic acid;bis(octadecanoic acid)

16-methylheptadecanoic acid;bis(octadecanoic acid) (PubChem CID 160563934) has the molecular formula C54H108O6 and a molecular weight of 853.45 g/mol. Its IUPAC name is 16-methylheptadecanoic acid;bis(octadecanoic acid).

Molecular Properties

Compound Name16-methylheptadecanoic acid;bis(octadecanoic acid)
PubChem CID160563934
Molecular FormulaC54H108O6
Molecular Weight853.45 g/mol
Exact Mass852.81
IUPAC Name16-methylheptadecanoic acid;bis(octadecanoic acid)
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/3C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17H,3-16H2,1-2H3,(H,19,20);2*2-17H2,1H3,(H,19,20)
InChIKeyQZRHGRMBBJLPKK-UHFFFAOYSA-N
XLogP18.85
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.45
LogP ≤ 518.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 161174634
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16-methylheptadecanoic acid
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2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500
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CID 87377913
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azane;16-methylheptadecanoic acid
CID 161380406
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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecanoic acid;bis(octadecanoic acid)?
The IUPAC name of 16-methylheptadecanoic acid;bis(octadecanoic acid) (CID 160563934) is 16-methylheptadecanoic acid;bis(octadecanoic acid).
What is the SMILES notation for 16-methylheptadecanoic acid;bis(octadecanoic acid)?
The canonical SMILES for 16-methylheptadecanoic acid;bis(octadecanoic acid) is CC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-methylheptadecanoic acid;bis(octadecanoic acid)?
The InChIKey is QZRHGRMBBJLPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17H,3-16H2,1-2H3,(H,19,20);2*2-17H2,1H3,(H,19,20).
What are the key properties of 16-methylheptadecanoic acid;bis(octadecanoic acid)?
16-methylheptadecanoic acid;bis(octadecanoic acid) has a molecular weight of 853.45 g/mol, XLogP of 18.85, 47 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecanoic acid;bis(octadecanoic acid) is sourced from PubChem (CID 160563934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).