methyl 2-[(4-hydroxyphenyl)methyl]heptanoate

C15H22O3 — CID 175479386

IUPACmethyl 2-[(4-hydroxyphenyl)methyl]heptanoate
SMILESCCCCCC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H22O3/c1-3-4-5-6-13(15(17)18-2)11-12-7-9-14(16)10-8-12/h7-10,13,16H,3-6,11H2,1-2H3
InChIKeyHAQMLDBRKYKGMH-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.30
Rot. Bonds7

About methyl 2-[(4-hydroxyphenyl)methyl]heptanoate

methyl 2-[(4-hydroxyphenyl)methyl]heptanoate (PubChem CID 175479386) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2-[(4-hydroxyphenyl)methyl]heptanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxyphenyl)methyl]heptanoate
PubChem CID175479386
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 2-[(4-hydroxyphenyl)methyl]heptanoate
SMILESCCCCCC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H22O3/c1-3-4-5-6-13(15(17)18-2)11-12-7-9-14(16)10-8-12/h7-10,13,16H,3-6,11H2,1-2H3
InChIKeyHAQMLDBRKYKGMH-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
4-(2-butylheptyl)phenol
CID 118370129
methyl 2-undecyltridecanoate
CID 176610383
4-(2-aminooctyl)phenol
CID 69403996
4-(2-butyltetradecyl)phenol
CID 70630098
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
1-(4-hydroxyphenyl)octane-2,3-diol
CID 91510264
3-[(4-methoxyphenyl)methyl]hexadecan-2-one
CID 70021103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]heptanoate?
The IUPAC name of methyl 2-[(4-hydroxyphenyl)methyl]heptanoate (CID 175479386) is methyl 2-[(4-hydroxyphenyl)methyl]heptanoate.
What is the SMILES notation for methyl 2-[(4-hydroxyphenyl)methyl]heptanoate?
The canonical SMILES for methyl 2-[(4-hydroxyphenyl)methyl]heptanoate is CCCCCC(Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-hydroxyphenyl)methyl]heptanoate?
The InChIKey is HAQMLDBRKYKGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-6-13(15(17)18-2)11-12-7-9-14(16)10-8-12/h7-10,13,16H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-[(4-hydroxyphenyl)methyl]heptanoate?
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate has a molecular weight of 250.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxyphenyl)methyl]heptanoate is sourced from PubChem (CID 175479386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).