(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid

C17H26O3 — CID 125467953

IUPAC(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
SMILESCCCCCOc1cccc([C@H](CC)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C17H26O3/c1-4-6-7-11-20-15-10-8-9-14(12-15)16(5-2)13(3)17(18)19/h8-10,12-13,16H,4-7,11H2,1-3H3,(H,18,19)/t13-,16-/m1/s1
InChIKeyMJQRTPPQSIQVBL-CZUORRHYSA-N
MW278.39 g/mol
LogP4.47
Rot. Bonds9

About (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid

(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid (PubChem CID 125467953) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
PubChem CID125467953
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
SMILESCCCCCOc1cccc([C@H](CC)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C17H26O3/c1-4-6-7-11-20-15-10-8-9-14(12-15)16(5-2)13(3)17(18)19/h8-10,12-13,16H,4-7,11H2,1-3H3,(H,18,19)/t13-,16-/m1/s1
InChIKeyMJQRTPPQSIQVBL-CZUORRHYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
(2R,3R)-2-methyl-3-[3-(2-methylpropoxy)phenyl]pentanoic acid
CID 125468008
2-(3-propoxyphenyl)butanoic acid
CID 54432962
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
CID 69117034
CID 69117034
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
1-(3-hexoxyphenyl)-N-methylpropan-1-amine
CID 114079145
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
(3S)-3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 67428563
3-(3-hydroxyphenyl)-2-methylheptanoic acid
CID 77290397
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid?
The IUPAC name of (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid (CID 125467953) is (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid.
What is the SMILES notation for (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid?
The canonical SMILES for (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid is CCCCCOc1cccc([C@H](CC)[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid?
The InChIKey is MJQRTPPQSIQVBL-CZUORRHYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-6-7-11-20-15-10-8-9-14(12-15)16(5-2)13(3)17(18)19/h8-10,12-13,16H,4-7,11H2,1-3H3,(H,18,19)/t13-,16-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid?
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid is sourced from PubChem (CID 125467953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).