2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one

C36H66O3 — CID 69436935

IUPAC2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one
SMILESCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCC)C1CC1=O)C1CC1=O
InChIInChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(31-29-33(31)37)39-36(32-30-34(32)38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3
InChIKeyMGWJXKNISZHIKG-UHFFFAOYSA-N
MW546.92 g/mol
LogP11.10
Rot. Bonds30

About 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one

2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one (PubChem CID 69436935) has the molecular formula C36H66O3 and a molecular weight of 546.92 g/mol. Its IUPAC name is 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one.

Molecular Properties

Compound Name2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one
PubChem CID69436935
Molecular FormulaC36H66O3
Molecular Weight546.92 g/mol
Exact Mass546.50
IUPAC Name2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one
SMILESCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCC)C1CC1=O)C1CC1=O
InChIInChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(31-29-33(31)37)39-36(32-30-34(32)38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3
InChIKeyMGWJXKNISZHIKG-UHFFFAOYSA-N
XLogP11.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 511.10
H-Bond Donors ≤ 50
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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3-octadecan-2-yloxolane-2,5-dione
CID 86037827
3-hexadecan-4-yloxolane-2,5-dione
CID 152596663
2-pentadecylcyclopropan-1-one
CID 70874004
1-(dichloromethoxy)decylcyclopropane
CID 172859806
3-heptadecan-3-ylpyrrolidine-2,5-dione
CID 69050802
3-tridecan-7-ylpyrrolidin-2-one
CID 167077017
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
(4R)-4-hexylcyclopentane-1,3-dione
CID 162980596
3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
CID 139407148

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one?
The IUPAC name of 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one (CID 69436935) is 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one.
What is the SMILES notation for 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one?
The canonical SMILES for 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one is CCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCC)C1CC1=O)C1CC1=O.
What is the InChIKey of 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one?
The InChIKey is MGWJXKNISZHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(31-29-33(31)37)39-36(32-30-34(32)38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3.
What are the key properties of 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one?
2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one has a molecular weight of 546.92 g/mol, XLogP of 11.10, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one is sourced from PubChem (CID 69436935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).