propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate

C18H28O5 — CID 20718970

IUPACpropan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCC(CC(=O)OC(C)C)OC(O)C(C)C)cc1
InChIInChI=1S/C18H28O5/c1-12(2)18(20)23-16(10-17(19)22-13(3)4)11-21-15-8-6-14(5)7-9-15/h6-9,12-13,16,18,20H,10-11H2,1-5H3
InChIKeyPWCQUACNCRUOGD-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.08
Rot. Bonds9

About propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate

propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate (PubChem CID 20718970) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
PubChem CID20718970
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namepropan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCC(CC(=O)OC(C)C)OC(O)C(C)C)cc1
InChIInChI=1S/C18H28O5/c1-12(2)18(20)23-16(10-17(19)22-13(3)4)11-21-15-8-6-14(5)7-9-15/h6-9,12-13,16,18,20H,10-11H2,1-5H3
InChIKeyPWCQUACNCRUOGD-UHFFFAOYSA-N
XLogP3.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
CID 91429993
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
[(2R)-1-cyano-3-(4-methylphenoxy)propan-2-yl] acetate
CID 11218534
(2S)-3-methyl-1-(4-methylphenoxy)butan-2-amine
CID 39109844
[2-methoxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 59609170
(2R)-2-[[2-hydroxy-3-(4-methylphenoxy)propyl]-methylamino]propanamide
CID 110027696
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329
2-chloro-3-(4-methylphenoxy)propanoic acid
CID 22378514
3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
CID 103242905

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
The IUPAC name of propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate (CID 20718970) is propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate.
What is the SMILES notation for propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
The canonical SMILES for propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate is Cc1ccc(OCC(CC(=O)OC(C)C)OC(O)C(C)C)cc1.
What is the InChIKey of propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
The InChIKey is PWCQUACNCRUOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(2)18(20)23-16(10-17(19)22-13(3)4)11-21-15-8-6-14(5)7-9-15/h6-9,12-13,16,18,20H,10-11H2,1-5H3.
What are the key properties of propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate has a molecular weight of 324.42 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 20718970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).