2-pentyl-1-phenylheptan-1-one

C18H28O — CID 67882345

IUPAC2-pentyl-1-phenylheptan-1-one
SMILESCCCCCC(CCCCC)C(=O)c1ccccc1
InChIInChI=1S/C18H28O/c1-3-5-8-12-16(13-9-6-4-2)18(19)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3
InChIKeyKXCUBOPHGWRXEZ-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.65
Rot. Bonds10

About 2-pentyl-1-phenylheptan-1-one

2-pentyl-1-phenylheptan-1-one (PubChem CID 67882345) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 2-pentyl-1-phenylheptan-1-one.

Molecular Properties

Compound Name2-pentyl-1-phenylheptan-1-one
PubChem CID67882345
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name2-pentyl-1-phenylheptan-1-one
SMILESCCCCCC(CCCCC)C(=O)c1ccccc1
InChIInChI=1S/C18H28O/c1-3-5-8-12-16(13-9-6-4-2)18(19)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3
InChIKeyKXCUBOPHGWRXEZ-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.65
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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Related Compounds

2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
2-benzoyldodecanamide
CID 87280750
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-fluoro-1-phenylhexan-1-one
CID 165359070
benzoic acid;decan-5-ol
CID 71345643
2-(1-oxo-1-phenylpropan-2-yl)dodecanamide
CID 67128608
2-benzoyl-N-phenylheptanamide
CID 87965233
hexane;1-phenylethanone
CID 160797049
2-benzyldodecanoic acid
CID 14250629
3-hydroxy-1-phenyloctan-1-one
CID 11127809

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-phenylheptan-1-one?
The IUPAC name of 2-pentyl-1-phenylheptan-1-one (CID 67882345) is 2-pentyl-1-phenylheptan-1-one.
What is the SMILES notation for 2-pentyl-1-phenylheptan-1-one?
The canonical SMILES for 2-pentyl-1-phenylheptan-1-one is CCCCCC(CCCCC)C(=O)c1ccccc1.
What is the InChIKey of 2-pentyl-1-phenylheptan-1-one?
The InChIKey is KXCUBOPHGWRXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-3-5-8-12-16(13-9-6-4-2)18(19)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3.
What are the key properties of 2-pentyl-1-phenylheptan-1-one?
2-pentyl-1-phenylheptan-1-one has a molecular weight of 260.42 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-phenylheptan-1-one is sourced from PubChem (CID 67882345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).