octan-3-ylbenzene

C14H22 — CID 519547

IUPACoctan-3-ylbenzene
SMILESCCCCCC(CC)c1ccccc1
InChIInChI=1S/C14H22/c1-3-5-7-10-13(4-2)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyXEYWPMIXBVMRLE-UHFFFAOYSA-N
MW190.33 g/mol
LogP4.76
Rot. Bonds6

About octan-3-ylbenzene

octan-3-ylbenzene (PubChem CID 519547) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is octan-3-ylbenzene.

Molecular Properties

Compound Nameoctan-3-ylbenzene
PubChem CID519547
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Nameoctan-3-ylbenzene
SMILESCCCCCC(CC)c1ccccc1
InChIInChI=1S/C14H22/c1-3-5-7-10-13(4-2)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyXEYWPMIXBVMRLE-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptan-3-ylbenzene;methane
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icosan-10-ylbenzene
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10-phenyltetradecan-5-ylbenzene
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(1-pentyl-3-phenylheptyl)benzene
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CID 58843291
CID 58843291
1-chlorooctan-2-ylbenzene
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1-bromododecan-2-ylbenzene
CID 66043461
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CID 154659486
2-phenylundecan-1-amine
CID 57256894
1-phenylundecan-2-ylbenzene
CID 22919994
1-(2-phenyltridecoxy)tridecan-2-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of octan-3-ylbenzene?
The IUPAC name of octan-3-ylbenzene (CID 519547) is octan-3-ylbenzene.
What is the SMILES notation for octan-3-ylbenzene?
The canonical SMILES for octan-3-ylbenzene is CCCCCC(CC)c1ccccc1.
What is the InChIKey of octan-3-ylbenzene?
The InChIKey is XEYWPMIXBVMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-3-5-7-10-13(4-2)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3.
What are the key properties of octan-3-ylbenzene?
octan-3-ylbenzene has a molecular weight of 190.33 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-ylbenzene is sourced from PubChem (CID 519547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).