2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane

C28H45IO2 — CID 161403557

IUPAC2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane
SMILESCCCCCCI.CCCCCCOc1c(C)cccc1C.Cc1cccc(C)c1O
InChIInChI=1S/C14H22O.C8H10O.C6H13I/c1-4-5-6-7-11-15-14-12(2)9-8-10-13(14)3;1-6-4-3-5-7(2)8(6)9;1-2-3-4-5-6-7/h8-10H,4-7,11H2,1-3H3;3-5,9H,1-2H3;2-6H2,1H3
InChIKeyVUNULEPUYYKGPS-UHFFFAOYSA-N
MW540.57 g/mol
LogP9.27
Rot. Bonds10

About 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane

2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane (PubChem CID 161403557) has the molecular formula C28H45IO2 and a molecular weight of 540.57 g/mol. Its IUPAC name is 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane.

Molecular Properties

Compound Name2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane
PubChem CID161403557
Molecular FormulaC28H45IO2
Molecular Weight540.57 g/mol
Exact Mass540.25
IUPAC Name2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane
SMILESCCCCCCI.CCCCCCOc1c(C)cccc1C.Cc1cccc(C)c1O
InChIInChI=1S/C14H22O.C8H10O.C6H13I/c1-4-5-6-7-11-15-14-12(2)9-8-10-13(14)3;1-6-4-3-5-7(2)8(6)9;1-2-3-4-5-6-7/h8-10H,4-7,11H2,1-3H3;3-5,9H,1-2H3;2-6H2,1H3
InChIKeyVUNULEPUYYKGPS-UHFFFAOYSA-N
XLogP9.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane?
The IUPAC name of 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane (CID 161403557) is 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane.
What is the SMILES notation for 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane?
The canonical SMILES for 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane is CCCCCCI.CCCCCCOc1c(C)cccc1C.Cc1cccc(C)c1O.
What is the InChIKey of 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane?
The InChIKey is VUNULEPUYYKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C8H10O.C6H13I/c1-4-5-6-7-11-15-14-12(2)9-8-10-13(14)3;1-6-4-3-5-7(2)8(6)9;1-2-3-4-5-6-7/h8-10H,4-7,11H2,1-3H3;3-5,9H,1-2H3;2-6H2,1H3.
What are the key properties of 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane?
2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane has a molecular weight of 540.57 g/mol, XLogP of 9.27, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane is sourced from PubChem (CID 161403557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).