(2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid

C22H36O3 — CID 143473393

IUPAC(2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid
SMILESCCCCC(C)Cc1ccc(OC[C@H](CC)CC(CC)C(=O)O)cc1
InChIInChI=1S/C22H36O3/c1-5-8-9-17(4)14-19-10-12-21(13-11-19)25-16-18(6-2)15-20(7-3)22(23)24/h10-13,17-18,20H,5-9,14-16H2,1-4H3,(H,23,24)/t17?,18-,20?/m1/s1
InChIKeyBPHXSTSHNJMLRQ-QPIRBTGLSA-N
MW348.53 g/mol
LogP5.96
Rot. Bonds13

About (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid

(2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid (PubChem CID 143473393) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid
PubChem CID143473393
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid
SMILESCCCCC(C)Cc1ccc(OC[C@H](CC)CC(CC)C(=O)O)cc1
InChIInChI=1S/C22H36O3/c1-5-8-9-17(4)14-19-10-12-21(13-11-19)25-16-18(6-2)15-20(7-3)22(23)24/h10-13,17-18,20H,5-9,14-16H2,1-4H3,(H,23,24)/t17?,18-,20?/m1/s1
InChIKeyBPHXSTSHNJMLRQ-QPIRBTGLSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-2-[(4-methoxyphenyl)methyl]octanoic acid
CID 63402034
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
2-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
[4-(2-ethylheptoxy)phenyl]methanol
CID 142083933
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
3-[4-(2-ethylhexoxy)phenyl]-2-phenylpropan-1-amine;hydrochloride
CID 19885116
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
2-ethylhexoxybenzene;methoxyboronic acid
CID 23293414

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid?
The IUPAC name of (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid (CID 143473393) is (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid.
What is the SMILES notation for (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid?
The canonical SMILES for (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid is CCCCC(C)Cc1ccc(OC[C@H](CC)CC(CC)C(=O)O)cc1.
What is the InChIKey of (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid?
The InChIKey is BPHXSTSHNJMLRQ-QPIRBTGLSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-8-9-17(4)14-19-10-12-21(13-11-19)25-16-18(6-2)15-20(7-3)22(23)24/h10-13,17-18,20H,5-9,14-16H2,1-4H3,(H,23,24)/t17?,18-,20?/m1/s1.
What are the key properties of (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid?
(2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid has a molecular weight of 348.53 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid is sourced from PubChem (CID 143473393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).