tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate

C19H30O5 — CID 168730127

IUPACtert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCOc1cc(CO)cc(CO)c1
InChIInChI=1S/C19H30O5/c1-19(2,3)24-18(22)8-6-4-5-7-9-23-17-11-15(13-20)10-16(12-17)14-21/h10-12,20-21H,4-9,13-14H2,1-3H3
InChIKeyFYYAZKAMIXQLQD-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.34
Rot. Bonds10

About tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate

tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate (PubChem CID 168730127) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
PubChem CID168730127
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nametert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCOc1cc(CO)cc(CO)c1
InChIInChI=1S/C19H30O5/c1-19(2,3)24-18(22)8-6-4-5-7-9-23-17-11-15(13-20)10-16(12-17)14-21/h10-12,20-21H,4-9,13-14H2,1-3H3
InChIKeyFYYAZKAMIXQLQD-UHFFFAOYSA-N
XLogP3.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate
CID 131737053
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 5-[(5-amino-6-methoxy-3-pyridinyl)oxy]pentanoate
CID 164965400
tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187
tert-butyl 11-anthracen-1-yloxyundecanoate
CID 175146311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate?
The IUPAC name of tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate (CID 168730127) is tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate.
What is the SMILES notation for tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate?
The canonical SMILES for tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate is CC(C)(C)OC(=O)CCCCCCOc1cc(CO)cc(CO)c1.
What is the InChIKey of tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate?
The InChIKey is FYYAZKAMIXQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-19(2,3)24-18(22)8-6-4-5-7-9-23-17-11-15(13-20)10-16(12-17)14-21/h10-12,20-21H,4-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate?
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate has a molecular weight of 338.44 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate is sourced from PubChem (CID 168730127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).