1-hexoxy-4-pentylbenzene

C17H28O — CID 54277450

IUPAC1-hexoxy-4-pentylbenzene
SMILESCCCCCCOc1ccc(CCCCC)cc1
InChIInChI=1S/C17H28O/c1-3-5-7-9-15-18-17-13-11-16(12-14-17)10-8-6-4-2/h11-14H,3-10,15H2,1-2H3
InChIKeyFCUNFTSBJDDTQK-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.38
Rot. Bonds10

About 1-hexoxy-4-pentylbenzene

1-hexoxy-4-pentylbenzene (PubChem CID 54277450) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-hexoxy-4-pentylbenzene.

Molecular Properties

Compound Name1-hexoxy-4-pentylbenzene
PubChem CID54277450
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name1-hexoxy-4-pentylbenzene
SMILESCCCCCCOc1ccc(CCCCC)cc1
InChIInChI=1S/C17H28O/c1-3-5-7-9-15-18-17-13-11-16(12-14-17)10-8-6-4-2/h11-14H,3-10,15H2,1-2H3
InChIKeyFCUNFTSBJDDTQK-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
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

1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-nonoxy-4-propylbenzene
CID 118632119
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-pentylbenzene?
The IUPAC name of 1-hexoxy-4-pentylbenzene (CID 54277450) is 1-hexoxy-4-pentylbenzene.
What is the SMILES notation for 1-hexoxy-4-pentylbenzene?
The canonical SMILES for 1-hexoxy-4-pentylbenzene is CCCCCCOc1ccc(CCCCC)cc1.
What is the InChIKey of 1-hexoxy-4-pentylbenzene?
The InChIKey is FCUNFTSBJDDTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-3-5-7-9-15-18-17-13-11-16(12-14-17)10-8-6-4-2/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 1-hexoxy-4-pentylbenzene?
1-hexoxy-4-pentylbenzene has a molecular weight of 248.41 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-pentylbenzene is sourced from PubChem (CID 54277450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).