4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol

C18H30O3 — CID 69097318

IUPAC4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
SMILESCCCC(O)c1cccc(OCC(O)(CCC)CCC)c1
InChIInChI=1S/C18H30O3/c1-4-8-17(19)15-9-7-10-16(13-15)21-14-18(20,11-5-2)12-6-3/h7,9-10,13,17,19-20H,4-6,8,11-12,14H2,1-3H3
InChIKeyBLWNMGJHLTVBRD-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.23
Rot. Bonds10

About 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol

4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol (PubChem CID 69097318) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol.

Molecular Properties

Compound Name4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
PubChem CID69097318
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
SMILESCCCC(O)c1cccc(OCC(O)(CCC)CCC)c1
InChIInChI=1S/C18H30O3/c1-4-8-17(19)15-9-7-10-16(13-15)21-14-18(20,11-5-2)12-6-3/h7,9-10,13,17,19-20H,4-6,8,11-12,14H2,1-3H3
InChIKeyBLWNMGJHLTVBRD-UHFFFAOYSA-N
XLogP4.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol
CID 69097533
3-[[3-(1-hydroxyethyl)phenoxy]methyl]pentan-3-ol
CID 114494412
N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide
CID 143785924
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
3-amino-1-[3-(2-methoxy-2-propylpentoxy)phenyl]propan-1-ol
CID 170002029
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-[[3-[(2R)-butan-2-yl]oxyphenoxy]methyl]cycloheptan-1-ol;1-[[3-[(2R)-butan-2-yl]oxyphenoxy]methyl]cyclohexan-1-ol;1-[[3-[(2R)-butan-2-yl]oxyphenoxy]methyl]cyclopentan-1-ol;1-[[3-[(2R)-2-hydroxybutyl]phenoxy]methyl]cycloheptan-1-ol;1-[[3-[(2R)-2-hydroxybutyl]phenoxy]methyl]cyclohexan-1-ol;1-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]cyclopentan-1-ol;4-[[3-[(1S)-1-hydroxybutyl]phenoxy]methyl]heptan-4-ol;4-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]heptan-4-ol;3-[[3-[(1S)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol;3-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol
CID 161266797
N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide
CID 71018431
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
1-(3-ethoxyphenyl)-4-methoxy-4-methylpentan-1-ol
CID 103035096
1-butyl-3-(2-ethylbutoxy)benzene;1-butyl-3-(3-methylbutoxy)benzene;4-[(3-butylphenoxy)methyl]heptan-4-ol;3-[(3-butylphenoxy)methyl]pentan-3-ol;4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol;3-[[3-(1-hydroxybutyl)phenoxy]methyl]pentan-3-ol;1-[3-(2-hydroxy-2-propylpentoxy)phenyl]butan-1-one;1-[3-(2-propylpentoxy)phenyl]butan-1-ol
CID 162140621

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol?
The IUPAC name of 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol (CID 69097318) is 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol.
What is the SMILES notation for 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol?
The canonical SMILES for 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol is CCCC(O)c1cccc(OCC(O)(CCC)CCC)c1.
What is the InChIKey of 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol?
The InChIKey is BLWNMGJHLTVBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-8-17(19)15-9-7-10-16(13-15)21-14-18(20,11-5-2)12-6-3/h7,9-10,13,17,19-20H,4-6,8,11-12,14H2,1-3H3.
What are the key properties of 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol?
4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol has a molecular weight of 294.44 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol is sourced from PubChem (CID 69097318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).