(6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one

C16H22O3 — CID 143107281

IUPAC(6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one
SMILESCCCc1ccc(OC[C@@H]2CCCC(=O)O2)c(C)c1
InChIInChI=1S/C16H22O3/c1-3-5-13-8-9-15(12(2)10-13)18-11-14-6-4-7-16(17)19-14/h8-10,14H,3-7,11H2,1-2H3/t14-/m0/s1
InChIKeyLLDXCYIWVYPWAJ-AWEZNQCLSA-N
MW262.35 g/mol
LogP3.42
Rot. Bonds5

About (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one

(6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one (PubChem CID 143107281) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one
PubChem CID143107281
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one
SMILESCCCc1ccc(OC[C@@H]2CCCC(=O)O2)c(C)c1
InChIInChI=1S/C16H22O3/c1-3-5-13-8-9-15(12(2)10-13)18-11-14-6-4-7-16(17)19-14/h8-10,14H,3-7,11H2,1-2H3/t14-/m0/s1
InChIKeyLLDXCYIWVYPWAJ-AWEZNQCLSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
CID 143106894
2-[[2-methyl-4-[2-(oxiran-2-ylmethoxy)ethyl]phenoxy]methyl]oxirane
CID 170966113
5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 76827195
1-(cyclopropylmethoxy)-4-ethyl-2-methylbenzene
CID 155323138
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-[(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
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544
1-(4-bromobutoxy)-2-methyl-4-propylbenzene
CID 22367705
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one?
The IUPAC name of (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one (CID 143107281) is (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one.
What is the SMILES notation for (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one?
The canonical SMILES for (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one is CCCc1ccc(OC[C@@H]2CCCC(=O)O2)c(C)c1.
What is the InChIKey of (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one?
The InChIKey is LLDXCYIWVYPWAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-13-8-9-15(12(2)10-13)18-11-14-6-4-7-16(17)19-14/h8-10,14H,3-7,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one?
(6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2-methyl-4-propylphenoxy)methyl]oxan-2-one is sourced from PubChem (CID 143107281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).