butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane

C20H38O3 — CID 159769667

IUPACbutyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
SMILESC.C.C.CCCCOC(=O)C(CC)CC(C)c1ccc(O)cc1
InChIInChI=1S/C17H26O3.3CH4/c1-4-6-11-20-17(19)14(5-2)12-13(3)15-7-9-16(18)10-8-15;;;/h7-10,13-14,18H,4-6,11-12H2,1-3H3;3*1H4
InChIKeyNFYMGBMVHNBVFD-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.16
Rot. Bonds8

About butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane

butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane (PubChem CID 159769667) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane.

Molecular Properties

Compound Namebutyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
PubChem CID159769667
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Namebutyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
SMILESC.C.C.CCCCOC(=O)C(CC)CC(C)c1ccc(O)cc1
InChIInChI=1S/C17H26O3.3CH4/c1-4-6-11-20-17(19)14(5-2)12-13(3)15-7-9-16(18)10-8-15;;;/h7-10,13-14,18H,4-6,11-12H2,1-3H3;3*1H4
InChIKeyNFYMGBMVHNBVFD-UHFFFAOYSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.16
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

tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
nonyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
CID 67727655
2-hydroxyethyl 2-ethyl-4-naphthalen-2-ylpentanoate;methane
CID 160827307
sodium 4-butoxycarbonyl-2-ethylhexanoate
CID 59938990
sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate
CID 58819383
4-hexan-2-ylphenol
CID 12579179
butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate
CID 19913322
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane?
The IUPAC name of butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane (CID 159769667) is butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane.
What is the SMILES notation for butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane?
The canonical SMILES for butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane is C.C.C.CCCCOC(=O)C(CC)CC(C)c1ccc(O)cc1.
What is the InChIKey of butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane?
The InChIKey is NFYMGBMVHNBVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.3CH4/c1-4-6-11-20-17(19)14(5-2)12-13(3)15-7-9-16(18)10-8-15;;;/h7-10,13-14,18H,4-6,11-12H2,1-3H3;3*1H4.
What are the key properties of butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane?
butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane has a molecular weight of 326.52 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane is sourced from PubChem (CID 159769667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).