4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol

C26H44O3 — CID 152514984

IUPAC4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol
SMILESCCCCCCCCC(CCc1ccc(O)cc1)C(OC)(OC)C1CCCCC1
InChIInChI=1S/C26H44O3/c1-4-5-6-7-8-10-15-24(19-16-22-17-20-25(27)21-18-22)26(28-2,29-3)23-13-11-9-12-14-23/h17-18,20-21,23-24,27H,4-16,19H2,1-3H3
InChIKeyYGHLWKVHUCBPPC-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.26
Rot. Bonds14

About 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol

4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol (PubChem CID 152514984) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol.

Molecular Properties

Compound Name4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol
PubChem CID152514984
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol
SMILESCCCCCCCCC(CCc1ccc(O)cc1)C(OC)(OC)C1CCCCC1
InChIInChI=1S/C26H44O3/c1-4-5-6-7-8-10-15-24(19-16-22-17-20-25(27)21-18-22)26(28-2,29-3)23-13-11-9-12-14-23/h17-18,20-21,23-24,27H,4-16,19H2,1-3H3
InChIKeyYGHLWKVHUCBPPC-UHFFFAOYSA-N
XLogP7.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-ethoxypentan-3-yl)undecyl]phenol
CID 152630949
4-(3-heptyldodecyl)phenol
CID 118876079
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
nickel;4-octylphenol
CID 87833867
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
3-(trimethoxymethyl)decylbenzene
CID 151123781
calcium;hydride;4-tetradecylphenol
CID 174582359
barium(2+);hydride;4-nonylphenol
CID 173156845
calcium;hydride;4-octylphenol
CID 173256756
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol?
The IUPAC name of 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol (CID 152514984) is 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol.
What is the SMILES notation for 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol?
The canonical SMILES for 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol is CCCCCCCCC(CCc1ccc(O)cc1)C(OC)(OC)C1CCCCC1.
What is the InChIKey of 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol?
The InChIKey is YGHLWKVHUCBPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-4-5-6-7-8-10-15-24(19-16-22-17-20-25(27)21-18-22)26(28-2,29-3)23-13-11-9-12-14-23/h17-18,20-21,23-24,27H,4-16,19H2,1-3H3.
What are the key properties of 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol?
4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol has a molecular weight of 404.64 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol is sourced from PubChem (CID 152514984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).