(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal

C19H22O3 — CID 11335515

IUPAC(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
SMILESCc1cc([C@H](CC=O)CCO)ccc1OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-15-13-18(17(9-11-20)10-12-21)7-8-19(15)22-14-16-5-3-2-4-6-16/h2-8,11,13,17,21H,9-10,12,14H2,1H3/t17-/m1/s1
InChIKeyQNMHEWMYMNQPLQ-QGZVFWFLSA-N
MW298.38 g/mol
LogP3.63
Rot. Bonds8

About (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal

(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal (PubChem CID 11335515) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal.

Molecular Properties

Compound Name(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
PubChem CID11335515
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
SMILESCc1cc([C@H](CC=O)CCO)ccc1OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-15-13-18(17(9-11-20)10-12-21)7-8-19(15)22-14-16-5-3-2-4-6-16/h2-8,11,13,17,21H,9-10,12,14H2,1H3/t17-/m1/s1
InChIKeyQNMHEWMYMNQPLQ-QGZVFWFLSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11449392
(3R)-3-(3-methyl-4-phenylmethoxyphenyl)hexanoic acid
CID 68825042
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 164893082
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
3-cyclopropyl-3-(3-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 117495361
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol
CID 11290507
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
CID 18357288
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347

Frequently Asked Questions

What is the IUPAC name of (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal?
The IUPAC name of (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal (CID 11335515) is (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal.
What is the SMILES notation for (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal?
The canonical SMILES for (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal is Cc1cc([C@H](CC=O)CCO)ccc1OCc1ccccc1.
What is the InChIKey of (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal?
The InChIKey is QNMHEWMYMNQPLQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22O3/c1-15-13-18(17(9-11-20)10-12-21)7-8-19(15)22-14-16-5-3-2-4-6-16/h2-8,11,13,17,21H,9-10,12,14H2,1H3/t17-/m1/s1.
What are the key properties of (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal?
(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal has a molecular weight of 298.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal is sourced from PubChem (CID 11335515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).