methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate

C20H32O3 — CID 10734491

IUPACmethyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(O)CCCCC(C)(C)C)cc1
InChIInChI=1S/C20H32O3/c1-20(2,3)15-6-5-9-18(21)17-13-11-16(12-14-17)8-7-10-19(22)23-4/h11-14,18,21H,5-10,15H2,1-4H3
InChIKeyRQGIMQIWWLHYON-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.82
Rot. Bonds9

About methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate

methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate (PubChem CID 10734491) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
PubChem CID10734491
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(O)CCCCC(C)(C)C)cc1
InChIInChI=1S/C20H32O3/c1-20(2,3)15-6-5-9-18(21)17-13-11-16(12-14-17)8-7-10-19(22)23-4/h11-14,18,21H,5-10,15H2,1-4H3
InChIKeyRQGIMQIWWLHYON-UHFFFAOYSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.82
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 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate
CID 82347165
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 6,6-dimethylheptanoate
CID 20777196
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
CID 162111833
CID 162111833
4,4-dimethyl-1-(4-propylphenyl)pentan-1-ol
CID 114211492

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate (CID 10734491) is methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate is COC(=O)CCCc1ccc(C(O)CCCCC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate?
The InChIKey is RQGIMQIWWLHYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-20(2,3)15-6-5-9-18(21)17-13-11-16(12-14-17)8-7-10-19(22)23-4/h11-14,18,21H,5-10,15H2,1-4H3.
What are the key properties of methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate?
methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate has a molecular weight of 320.47 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate is sourced from PubChem (CID 10734491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).