(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate

C14H18O5 — CID 163765604

IUPAC(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
SMILESCOc1cc(C=O)ccc1OC(=O)CCCC(C)O
InChIInChI=1S/C14H18O5/c1-10(16)4-3-5-14(17)19-12-7-6-11(9-15)8-13(12)18-2/h6-10,16H,3-5H2,1-2H3
InChIKeyMBZSZJNIVVUIPA-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.96
Rot. Bonds7

About (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate

(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate (PubChem CID 163765604) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
PubChem CID163765604
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
SMILESCOc1cc(C=O)ccc1OC(=O)CCCC(C)O
InChIInChI=1S/C14H18O5/c1-10(16)4-3-5-14(17)19-12-7-6-11(9-15)8-13(12)18-2/h6-10,16H,3-5H2,1-2H3
InChIKeyMBZSZJNIVVUIPA-UHFFFAOYSA-N
XLogP1.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid
CID 70408287
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate (CID 163765604) is (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate is COc1cc(C=O)ccc1OC(=O)CCCC(C)O.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate?
The InChIKey is MBZSZJNIVVUIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-10(16)4-3-5-14(17)19-12-7-6-11(9-15)8-13(12)18-2/h6-10,16H,3-5H2,1-2H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate?
(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate has a molecular weight of 266.29 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate is sourced from PubChem (CID 163765604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).