octane;octan-2-ol;bis(1,4-xylene)

C32H56O — CID 161441445

IUPACoctane;octan-2-ol;bis(1,4-xylene)
SMILESCCCCCCC(C)O.CCCCCCCC.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C8H18O.2C8H10.C8H18/c1-3-4-5-6-7-8(2)9;2*1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2/h8-9H,3-7H2,1-2H3;2*3-6H,1-2H3;3-8H2,1-2H3
InChIKeyVZIANTLNXLPBNP-UHFFFAOYSA-N
MW456.80 g/mol
LogP10.31
Rot. Bonds10

About octane;octan-2-ol;bis(1,4-xylene)

octane;octan-2-ol;bis(1,4-xylene) (PubChem CID 161441445) has the molecular formula C32H56O and a molecular weight of 456.80 g/mol. Its IUPAC name is octane;octan-2-ol;bis(1,4-xylene).

Molecular Properties

Compound Nameoctane;octan-2-ol;bis(1,4-xylene)
PubChem CID161441445
Molecular FormulaC32H56O
Molecular Weight456.80 g/mol
Exact Mass456.43
IUPAC Nameoctane;octan-2-ol;bis(1,4-xylene)
SMILESCCCCCCC(C)O.CCCCCCCC.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C8H18O.2C8H10.C8H18/c1-3-4-5-6-7-8(2)9;2*1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2/h8-9H,3-7H2,1-2H3;2*3-6H,1-2H3;3-8H2,1-2H3
InChIKeyVZIANTLNXLPBNP-UHFFFAOYSA-N
XLogP10.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-octadecan-2-ol
CID 25022019
docosan-2-ol
CID 14151025
octan-2-ol
CID 20083
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
octan-2-ol;vanadium
CID 175998662
azane;tetradecan-2-ol
CID 172733454
(2R)-heptan-2-ol
CID 6992611
sodium;hydride;nonan-2-ol
CID 174316439
sodium;dodecan-2-ol;hydride
CID 174187549
heptan-2-ol;hydroxylamine
CID 88625997

Frequently Asked Questions

What is the IUPAC name of octane;octan-2-ol;bis(1,4-xylene)?
The IUPAC name of octane;octan-2-ol;bis(1,4-xylene) (CID 161441445) is octane;octan-2-ol;bis(1,4-xylene).
What is the SMILES notation for octane;octan-2-ol;bis(1,4-xylene)?
The canonical SMILES for octane;octan-2-ol;bis(1,4-xylene) is CCCCCCC(C)O.CCCCCCCC.Cc1ccc(C)cc1.Cc1ccc(C)cc1.
What is the InChIKey of octane;octan-2-ol;bis(1,4-xylene)?
The InChIKey is VZIANTLNXLPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.2C8H10.C8H18/c1-3-4-5-6-7-8(2)9;2*1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2/h8-9H,3-7H2,1-2H3;2*3-6H,1-2H3;3-8H2,1-2H3.
What are the key properties of octane;octan-2-ol;bis(1,4-xylene)?
octane;octan-2-ol;bis(1,4-xylene) has a molecular weight of 456.80 g/mol, XLogP of 10.31, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octane;octan-2-ol;bis(1,4-xylene) is sourced from PubChem (CID 161441445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).