2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate

C16H24O4 — CID 140538864

IUPAC2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
SMILESCOc1cc(CCOC(=O)CCCC(C)C)ccc1O
InChIInChI=1S/C16H24O4/c1-12(2)5-4-6-16(18)20-10-9-13-7-8-14(17)15(11-13)19-3/h7-8,11-12,17H,4-6,9-10H2,1-3H3
InChIKeyOVEQIVBLLMYGCH-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.31
Rot. Bonds8

About 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate

2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate (PubChem CID 140538864) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
PubChem CID140538864
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
SMILESCOc1cc(CCOC(=O)CCCC(C)C)ccc1O
InChIInChI=1S/C16H24O4/c1-12(2)5-4-6-16(18)20-10-9-13-7-8-14(17)15(11-13)19-3/h7-8,11-12,17H,4-6,9-10H2,1-3H3
InChIKeyOVEQIVBLLMYGCH-UHFFFAOYSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
(4-hydroxy-3-methoxyphenyl)methyl 10-methylundecanoate
CID 68603374
4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 174513946
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 57393829
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
CID 175936648
CID 175936648
(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one
CID 162992175

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate (CID 140538864) is 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate is COc1cc(CCOC(=O)CCCC(C)C)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate?
The InChIKey is OVEQIVBLLMYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-12(2)5-4-6-16(18)20-10-9-13-7-8-14(17)15(11-13)19-3/h7-8,11-12,17H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate?
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate has a molecular weight of 280.36 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate is sourced from PubChem (CID 140538864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).