4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid

C16H24O5 — CID 79422074

IUPAC4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid
SMILESCOc1cccc(CC(CC(O)COC(C)C)C(=O)O)c1
InChIInChI=1S/C16H24O5/c1-11(2)21-10-14(17)9-13(16(18)19)7-12-5-4-6-15(8-12)20-3/h4-6,8,11,13-14,17H,7,9-10H2,1-3H3,(H,18,19)
InChIKeyNTLWRRBGWWBORO-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.11
Rot. Bonds9

About 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid

4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid (PubChem CID 79422074) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid
PubChem CID79422074
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid
SMILESCOc1cccc(CC(CC(O)COC(C)C)C(=O)O)c1
InChIInChI=1S/C16H24O5/c1-11(2)21-10-14(17)9-13(16(18)19)7-12-5-4-6-15(8-12)20-3/h4-6,8,11,13-14,17H,7,9-10H2,1-3H3,(H,18,19)
InChIKeyNTLWRRBGWWBORO-UHFFFAOYSA-N
XLogP2.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
CID 22874196
3-(3-methoxyphenyl)-2-(2-methylpropoxy)propanoic acid
CID 133241017
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 95357888
5-ethoxy-2-[(3-fluorophenyl)methyl]-4-hydroxypentanoic acid
CID 79418064
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid?
The IUPAC name of 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid (CID 79422074) is 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid?
The canonical SMILES for 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid is COc1cccc(CC(CC(O)COC(C)C)C(=O)O)c1.
What is the InChIKey of 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid?
The InChIKey is NTLWRRBGWWBORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-11(2)21-10-14(17)9-13(16(18)19)7-12-5-4-6-15(8-12)20-3/h4-6,8,11,13-14,17H,7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid?
4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid has a molecular weight of 296.36 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid is sourced from PubChem (CID 79422074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).