methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride

C15H23ClO3 — CID 175479387

IUPACmethyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
SMILESCCCCC[C@H](Cc1ccc(O)cc1)C(=O)OC.Cl
InChIInChI=1S/C15H22O3.ClH/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;1H/t13-;/m1./s1
InChIKeyUXAMVZUIXGMSFY-BTQNPOSSSA-N
MW286.80 g/mol
LogP3.73
Rot. Bonds7

About methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride

methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride (PubChem CID 175479387) has the molecular formula C15H23ClO3 and a molecular weight of 286.80 g/mol. Its IUPAC name is methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
PubChem CID175479387
Molecular FormulaC15H23ClO3
Molecular Weight286.80 g/mol
Exact Mass286.13
IUPAC Namemethyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
SMILESCCCCC[C@H](Cc1ccc(O)cc1)C(=O)OC.Cl
InChIInChI=1S/C15H22O3.ClH/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;1H/t13-;/m1./s1
InChIKeyUXAMVZUIXGMSFY-BTQNPOSSSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 53.73
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 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
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
4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol
CID 21440314
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
1-(4-hydroxyphenyl)octane-2,3-diol
CID 91510264

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride?
The IUPAC name of methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride (CID 175479387) is methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride?
The canonical SMILES for methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride is CCCCC[C@H](Cc1ccc(O)cc1)C(=O)OC.Cl.
What is the InChIKey of methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride?
The InChIKey is UXAMVZUIXGMSFY-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H22O3.ClH/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;1H/t13-;/m1./s1.
What are the key properties of methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride?
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride is sourced from PubChem (CID 175479387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).