1-(1-heptoxyethyl)-4-phenylbenzene

C21H28O — CID 57043639

IUPAC1-(1-heptoxyethyl)-4-phenylbenzene
SMILESCCCCCCCOC(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-3-4-5-6-10-17-22-18(2)19-13-15-21(16-14-19)20-11-8-7-9-12-20/h7-9,11-16,18H,3-6,10,17H2,1-2H3
InChIKeyHYMIKTLJKHRKIR-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.40
Rot. Bonds9

About 1-(1-heptoxyethyl)-4-phenylbenzene

1-(1-heptoxyethyl)-4-phenylbenzene (PubChem CID 57043639) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-(1-heptoxyethyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(1-heptoxyethyl)-4-phenylbenzene
PubChem CID57043639
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-(1-heptoxyethyl)-4-phenylbenzene
SMILESCCCCCCCOC(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-3-4-5-6-10-17-22-18(2)19-13-15-21(16-14-19)20-11-8-7-9-12-20/h7-9,11-16,18H,3-6,10,17H2,1-2H3
InChIKeyHYMIKTLJKHRKIR-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.40
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-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-pentoxyethylbenzene;hydrate
CID 174634303
1-phenyl-4-(1-propoxyethyl)benzene
CID 56976373
1-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522
1-nonoxy-4-[4-(1-nonoxyethyl)phenyl]benzene
CID 139693545

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptoxyethyl)-4-phenylbenzene?
The IUPAC name of 1-(1-heptoxyethyl)-4-phenylbenzene (CID 57043639) is 1-(1-heptoxyethyl)-4-phenylbenzene.
What is the SMILES notation for 1-(1-heptoxyethyl)-4-phenylbenzene?
The canonical SMILES for 1-(1-heptoxyethyl)-4-phenylbenzene is CCCCCCCOC(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(1-heptoxyethyl)-4-phenylbenzene?
The InChIKey is HYMIKTLJKHRKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-3-4-5-6-10-17-22-18(2)19-13-15-21(16-14-19)20-11-8-7-9-12-20/h7-9,11-16,18H,3-6,10,17H2,1-2H3.
What are the key properties of 1-(1-heptoxyethyl)-4-phenylbenzene?
1-(1-heptoxyethyl)-4-phenylbenzene has a molecular weight of 296.45 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptoxyethyl)-4-phenylbenzene is sourced from PubChem (CID 57043639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).