(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one

C19H28O3 — CID 143106894

IUPAC(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(CC)c1ccc(OC[C@@H]2CCC(=O)O2)c(C)c1
InChIInChI=1S/C19H28O3/c1-5-19(6-2,7-3)15-8-10-17(14(4)12-15)21-13-16-9-11-18(20)22-16/h8,10,12,16H,5-7,9,11,13H2,1-4H3/t16-/m0/s1
InChIKeyJMVFOOHGJYREHB-INIZCTEOSA-N
MW304.43 g/mol
LogP4.55
Rot. Bonds7

About (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one

(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 143106894) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID143106894
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(CC)c1ccc(OC[C@@H]2CCC(=O)O2)c(C)c1
InChIInChI=1S/C19H28O3/c1-5-19(6-2,7-3)15-8-10-17(14(4)12-15)21-13-16-9-11-18(20)22-16/h8,10,12,16H,5-7,9,11,13H2,1-4H3/t16-/m0/s1
InChIKeyJMVFOOHGJYREHB-INIZCTEOSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 76827195
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73029319
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 91357114
(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598493
5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 11496880
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73044021
(6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one
CID 143107281
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 71119793
4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 161364585
(5S)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one;(5S)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 161463210
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one;(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 161463209

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one (CID 143106894) is (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one is CCC(CC)(CC)c1ccc(OC[C@@H]2CCC(=O)O2)c(C)c1.
What is the InChIKey of (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is JMVFOOHGJYREHB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-19(6-2,7-3)15-8-10-17(14(4)12-15)21-13-16-9-11-18(20)22-16/h8,10,12,16H,5-7,9,11,13H2,1-4H3/t16-/m0/s1.
What are the key properties of (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one?
(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 304.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 143106894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).