methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate

C23H38O3 — CID 54082912

IUPACmethyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)OC
InChIInChI=1S/C23H38O3/c1-9-12-13-20(21(24)25-8)26-19-15-14-17(22(4,5)10-2)16-18(19)23(6,7)11-3/h14-16,20H,9-13H2,1-8H3
InChIKeyMOJLUNBVLLGVAT-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.17
Rot. Bonds10

About methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate

methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate (PubChem CID 54082912) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
PubChem CID54082912
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Namemethyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)OC
InChIInChI=1S/C23H38O3/c1-9-12-13-20(21(24)25-8)26-19-15-14-17(22(4,5)10-2)16-18(19)23(6,7)11-3/h14-16,20H,9-13H2,1-8H3
InChIKeyMOJLUNBVLLGVAT-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride
CID 70357884
N-(3-amino-4-hydroxyphenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-hydroxyhexanamide
CID 57203285
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
N-[4-acetyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanamide
CID 59837158
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenyl-1H-imidazol-5-yl)phenyl]hexanamide
CID 14670499
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
CID 56606464
2-methylpropyl N-[2-[5-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]phenyl]-1H-imidazol-2-yl]phenyl]carbamate
CID 15132010

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate?
The IUPAC name of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate (CID 54082912) is methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate.
What is the SMILES notation for methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate?
The canonical SMILES for methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)OC.
What is the InChIKey of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate?
The InChIKey is MOJLUNBVLLGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-9-12-13-20(21(24)25-8)26-19-15-14-17(22(4,5)10-2)16-18(19)23(6,7)11-3/h14-16,20H,9-13H2,1-8H3.
What are the key properties of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate?
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate has a molecular weight of 362.55 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate is sourced from PubChem (CID 54082912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).