3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol

C18H30O2 — CID 115795331

IUPAC3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol
SMILESCCCOc1ccc(C(O)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H30O2/c1-6-11-20-16-9-7-15(8-10-16)17(19)12-14(2)13-18(3,4)5/h7-10,14,17,19H,6,11-13H2,1-5H3
InChIKeyCYXXHRKHQJXIJM-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.97
Rot. Bonds7

About 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol

3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol (PubChem CID 115795331) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol
PubChem CID115795331
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol
SMILESCCCOc1ccc(C(O)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H30O2/c1-6-11-20-16-9-7-15(8-10-16)17(19)12-14(2)13-18(3,4)5/h7-10,14,17,19H,6,11-13H2,1-5H3
InChIKeyCYXXHRKHQJXIJM-UHFFFAOYSA-N
XLogP4.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
2-(methylamino)-1-(4-propoxyphenyl)ethanol
CID 62772547
3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
CID 156766061
3,5,5-trimethyl-1-(3-propylphenyl)hexan-1-ol
CID 115838115
3-methyl-1-(4-propoxyphenyl)butane-1,2-diol
CID 103456682
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
3-cyclopropyl-1-(4-propoxyphenyl)propan-1-ol
CID 106590416
1-(1-hydroperoxyethyl)-4-propoxybenzene
CID 11241018
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
3-methyl-1-[4-(3-silylpropoxy)phenyl]butan-1-ol
CID 158813985
3-methyl-1-[4-(trifluoromethoxy)phenyl]hexan-1-ol
CID 65148408

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol?
The IUPAC name of 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol (CID 115795331) is 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol.
What is the SMILES notation for 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol?
The canonical SMILES for 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol is CCCOc1ccc(C(O)CC(C)CC(C)(C)C)cc1.
What is the InChIKey of 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol?
The InChIKey is CYXXHRKHQJXIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-11-20-16-9-7-15(8-10-16)17(19)12-14(2)13-18(3,4)5/h7-10,14,17,19H,6,11-13H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol?
3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol has a molecular weight of 278.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol is sourced from PubChem (CID 115795331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).