1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one

C19H28O2 — CID 123996807

IUPAC1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(COC2CCCCC(C)CC2)cc1
InChIInChI=1S/C19H28O2/c1-15-5-3-4-6-19(12-7-15)21-14-18-10-8-17(9-11-18)13-16(2)20/h8-11,15,19H,3-7,12-14H2,1-2H3
InChIKeyDGKFDWXYLDDNFK-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.69
Rot. Bonds5

About 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one

1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one (PubChem CID 123996807) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one
PubChem CID123996807
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(COC2CCCCC(C)CC2)cc1
InChIInChI=1S/C19H28O2/c1-15-5-3-4-6-19(12-7-15)21-14-18-10-8-17(9-11-18)13-16(2)20/h8-11,15,19H,3-7,12-14H2,1-2H3
InChIKeyDGKFDWXYLDDNFK-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one (CID 123996807) is 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one is CC(=O)Cc1ccc(COC2CCCCC(C)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one?
The InChIKey is DGKFDWXYLDDNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-15-5-3-4-6-19(12-7-15)21-14-18-10-8-17(9-11-18)13-16(2)20/h8-11,15,19H,3-7,12-14H2,1-2H3.
What are the key properties of 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one?
1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one has a molecular weight of 288.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylcyclooctyl)oxymethyl]phenyl]propan-2-one is sourced from PubChem (CID 123996807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).