5-methyl-3-pentoxy-2-phenylhexan-2-ol

C18H30O2 — CID 174353818

IUPAC5-methyl-3-pentoxy-2-phenylhexan-2-ol
SMILESCCCCCOC(CC(C)C)C(C)(O)c1ccccc1
InChIInChI=1S/C18H30O2/c1-5-6-10-13-20-17(14-15(2)3)18(4,19)16-11-8-7-9-12-16/h7-9,11-12,15,17,19H,5-6,10,13-14H2,1-4H3
InChIKeyCDZFUNDTIOTZDP-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.52
Rot. Bonds9

About 5-methyl-3-pentoxy-2-phenylhexan-2-ol

5-methyl-3-pentoxy-2-phenylhexan-2-ol (PubChem CID 174353818) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-methyl-3-pentoxy-2-phenylhexan-2-ol.

Molecular Properties

Compound Name5-methyl-3-pentoxy-2-phenylhexan-2-ol
PubChem CID174353818
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name5-methyl-3-pentoxy-2-phenylhexan-2-ol
SMILESCCCCCOC(CC(C)C)C(C)(O)c1ccccc1
InChIInChI=1S/C18H30O2/c1-5-6-10-13-20-17(14-15(2)3)18(4,19)16-11-8-7-9-12-16/h7-9,11-12,15,17,19H,5-6,10,13-14H2,1-4H3
InChIKeyCDZFUNDTIOTZDP-UHFFFAOYSA-N
XLogP4.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octadecoxy-1-phenylethanol
CID 175437177
1-hexadecoxy-1-trityloxypropan-2-ol
CID 68804814
pentoxy(diphenyl)methanol;phosphane
CID 175176254
1,1,2,2-tetrahexoxyethylbenzene
CID 3939023
tert-butylbenzene;hexane
CID 175254424
3-methyl-2-phenylpentan-2-ol
CID 13024634
1-pentoxyethylbenzene;hydrate
CID 174634303
1-[methyl(4-methylpentan-2-yl)amino]-2-phenylpropan-2-ol
CID 55068286
(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631148
octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-pentoxy-2-phenylhexan-2-ol?
The IUPAC name of 5-methyl-3-pentoxy-2-phenylhexan-2-ol (CID 174353818) is 5-methyl-3-pentoxy-2-phenylhexan-2-ol.
What is the SMILES notation for 5-methyl-3-pentoxy-2-phenylhexan-2-ol?
The canonical SMILES for 5-methyl-3-pentoxy-2-phenylhexan-2-ol is CCCCCOC(CC(C)C)C(C)(O)c1ccccc1.
What is the InChIKey of 5-methyl-3-pentoxy-2-phenylhexan-2-ol?
The InChIKey is CDZFUNDTIOTZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-6-10-13-20-17(14-15(2)3)18(4,19)16-11-8-7-9-12-16/h7-9,11-12,15,17,19H,5-6,10,13-14H2,1-4H3.
What are the key properties of 5-methyl-3-pentoxy-2-phenylhexan-2-ol?
5-methyl-3-pentoxy-2-phenylhexan-2-ol has a molecular weight of 278.44 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-pentoxy-2-phenylhexan-2-ol is sourced from PubChem (CID 174353818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).