hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate

C19H30O3 — CID 174435371

IUPAChexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
SMILESCCCCCCOC(=O)Cc1ccc(O)c(C(C)(C)CC)c1
InChIInChI=1S/C19H30O3/c1-5-7-8-9-12-22-18(21)14-15-10-11-17(20)16(13-15)19(3,4)6-2/h10-11,13,20H,5-9,12,14H2,1-4H3
InChIKeyZTPGTHWXRMOLFT-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.75
Rot. Bonds9

About hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate

hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate (PubChem CID 174435371) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namehexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
PubChem CID174435371
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namehexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
SMILESCCCCCCOC(=O)Cc1ccc(O)c(C(C)(C)CC)c1
InChIInChI=1S/C19H30O3/c1-5-7-8-9-12-22-18(21)14-15-10-11-17(20)16(13-15)19(3,4)6-2/h10-11,13,20H,5-9,12,14H2,1-4H3
InChIKeyZTPGTHWXRMOLFT-UHFFFAOYSA-N
XLogP4.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.75
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

decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
10-[2-[4-hydroxy-3-(2-methylbutan-2-yl)-5-propan-2-ylphenyl]acetyl]oxydecyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)-5-propan-2-ylphenyl]acetate
CID 22133492
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate?
The IUPAC name of hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate (CID 174435371) is hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate.
What is the SMILES notation for hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate?
The canonical SMILES for hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate is CCCCCCOC(=O)Cc1ccc(O)c(C(C)(C)CC)c1.
What is the InChIKey of hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate?
The InChIKey is ZTPGTHWXRMOLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-7-8-9-12-22-18(21)14-15-10-11-17(20)16(13-15)19(3,4)6-2/h10-11,13,20H,5-9,12,14H2,1-4H3.
What are the key properties of hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate?
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate has a molecular weight of 306.45 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate is sourced from PubChem (CID 174435371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).