(2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate

C17H26O4 — CID 19893092

IUPAC(2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate
SMILESCOc1cc(C)ccc1OC(=O)C(CCC(C)O)C(C)C
InChIInChI=1S/C17H26O4/c1-11(2)14(8-7-13(4)18)17(19)21-15-9-6-12(3)10-16(15)20-5/h6,9-11,13-14,18H,7-8H2,1-5H3
InChIKeyKDDGHMMMAQAUBX-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.34
Rot. Bonds7

About (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate

(2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate (PubChem CID 19893092) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate
PubChem CID19893092
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate
SMILESCOc1cc(C)ccc1OC(=O)C(CCC(C)O)C(C)C
InChIInChI=1S/C17H26O4/c1-11(2)14(8-7-13(4)18)17(19)21-15-9-6-12(3)10-16(15)20-5/h6,9-11,13-14,18H,7-8H2,1-5H3
InChIKeyKDDGHMMMAQAUBX-UHFFFAOYSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate
CID 19893099
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
ethane;(E)-7-(2-methoxy-5-methylphenyl)hept-6-en-2-ol
CID 143867312
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
2-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N,3,3-trimethylbutanamide
CID 76896843
2-(2-methoxy-4-methylphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793667
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
(2-methoxy-4-methylphenyl) N-(2-aminoethyl)-N-methylcarbamate
CID 83824605
4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63039728

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
The IUPAC name of (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate (CID 19893092) is (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate is COc1cc(C)ccc1OC(=O)C(CCC(C)O)C(C)C.
What is the InChIKey of (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
The InChIKey is KDDGHMMMAQAUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-11(2)14(8-7-13(4)18)17(19)21-15-9-6-12(3)10-16(15)20-5/h6,9-11,13-14,18H,7-8H2,1-5H3.
What are the key properties of (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
(2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate has a molecular weight of 294.39 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate is sourced from PubChem (CID 19893092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).