2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid

C23H40O4 — CID 66795678

IUPAC2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
SMILESCOC(=O)C(CCCCCCCCCCCCC(C(=O)O)C1CC1)C1CC1
InChIInChI=1S/C23H40O4/c1-27-23(26)21(19-16-17-19)13-11-9-7-5-3-2-4-6-8-10-12-20(22(24)25)18-14-15-18/h18-21H,2-17H2,1H3,(H,24,25)
InChIKeyAIKDMRTZXYVOOP-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.98
Rot. Bonds17

About 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid

2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid (PubChem CID 66795678) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid.

Molecular Properties

Compound Name2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
PubChem CID66795678
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
SMILESCOC(=O)C(CCCCCCCCCCCCC(C(=O)O)C1CC1)C1CC1
InChIInChI=1S/C23H40O4/c1-27-23(26)21(19-16-17-19)13-11-9-7-5-3-2-4-6-8-10-12-20(22(24)25)18-14-15-18/h18-21H,2-17H2,1H3,(H,24,25)
InChIKeyAIKDMRTZXYVOOP-UHFFFAOYSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.98
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 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid?
The IUPAC name of 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid (CID 66795678) is 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid.
What is the SMILES notation for 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid?
The canonical SMILES for 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid is COC(=O)C(CCCCCCCCCCCCC(C(=O)O)C1CC1)C1CC1.
What is the InChIKey of 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid?
The InChIKey is AIKDMRTZXYVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-27-23(26)21(19-16-17-19)13-11-9-7-5-3-2-4-6-8-10-12-20(22(24)25)18-14-15-18/h18-21H,2-17H2,1H3,(H,24,25).
What are the key properties of 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid?
2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid has a molecular weight of 380.57 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid is sourced from PubChem (CID 66795678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).