1-octoxypropan-2-ylbenzene

C17H28O — CID 77473849

IUPAC1-octoxypropan-2-ylbenzene
SMILESCCCCCCCCOCC(C)c1ccccc1
InChIInChI=1S/C17H28O/c1-3-4-5-6-7-11-14-18-15-16(2)17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3
InChIKeyPAKIUDOLVPVADA-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.17
Rot. Bonds10

About 1-octoxypropan-2-ylbenzene

1-octoxypropan-2-ylbenzene (PubChem CID 77473849) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-octoxypropan-2-ylbenzene.

Molecular Properties

Compound Name1-octoxypropan-2-ylbenzene
PubChem CID77473849
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name1-octoxypropan-2-ylbenzene
SMILESCCCCCCCCOCC(C)c1ccccc1
InChIInChI=1S/C17H28O/c1-3-4-5-6-7-11-14-18-15-16(2)17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3
InChIKeyPAKIUDOLVPVADA-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.17
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

ethane;1-hexoxypropan-2-ylbenzene;1-methylsulfanyl-2-propylbenzene
CID 143129254
4-(1-pentoxypropan-2-yl)phenol
CID 18950152
2-pentoxy-1-phenylethanamine
CID 43275081
1-nonoxypropan-2-yloxybenzene
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N-ethyl-2-heptoxy-1-phenylethanamine
CID 63475443
2-[(2S)-2-phenylpropoxy]ethanol
CID 146643647
3-heptoxy-2-phenylpropane-1-sulfonamide
CID 65015525
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
2-(1-butoxypropan-2-yl)naphthalene
CID 91801948
3-hexoxy-2-phenylpropane-1-sulfonyl chloride
CID 65015462
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155

Frequently Asked Questions

What is the IUPAC name of 1-octoxypropan-2-ylbenzene?
The IUPAC name of 1-octoxypropan-2-ylbenzene (CID 77473849) is 1-octoxypropan-2-ylbenzene.
What is the SMILES notation for 1-octoxypropan-2-ylbenzene?
The canonical SMILES for 1-octoxypropan-2-ylbenzene is CCCCCCCCOCC(C)c1ccccc1.
What is the InChIKey of 1-octoxypropan-2-ylbenzene?
The InChIKey is PAKIUDOLVPVADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-3-4-5-6-7-11-14-18-15-16(2)17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3.
What are the key properties of 1-octoxypropan-2-ylbenzene?
1-octoxypropan-2-ylbenzene has a molecular weight of 248.41 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxypropan-2-ylbenzene is sourced from PubChem (CID 77473849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).