hexane;1-phenylethanone

C14H22O — CID 160797049

IUPAChexane;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCCCC
InChIInChI=1S/C8H8O.C6H14/c1-7(9)8-5-3-2-4-6-8;1-3-5-6-4-2/h2-6H,1H3;3-6H2,1-2H3
InChIKeySCOPXWVCQXUSKE-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.48
Rot. Bonds4

About hexane;1-phenylethanone

hexane;1-phenylethanone (PubChem CID 160797049) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is hexane;1-phenylethanone.

Molecular Properties

Compound Namehexane;1-phenylethanone
PubChem CID160797049
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Namehexane;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCCCC
InChIInChI=1S/C8H8O.C6H14/c1-7(9)8-5-3-2-4-6-8;1-3-5-6-4-2/h2-6H,1H3;3-6H2,1-2H3
InChIKeySCOPXWVCQXUSKE-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 hexane;1-phenylethanone?
The IUPAC name of hexane;1-phenylethanone (CID 160797049) is hexane;1-phenylethanone.
What is the SMILES notation for hexane;1-phenylethanone?
The canonical SMILES for hexane;1-phenylethanone is CC(=O)c1ccccc1.CCCCCC.
What is the InChIKey of hexane;1-phenylethanone?
The InChIKey is SCOPXWVCQXUSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C6H14/c1-7(9)8-5-3-2-4-6-8;1-3-5-6-4-2/h2-6H,1H3;3-6H2,1-2H3.
What are the key properties of hexane;1-phenylethanone?
hexane;1-phenylethanone has a molecular weight of 206.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;1-phenylethanone is sourced from PubChem (CID 160797049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).