(3S)-3-(3-methoxyphenyl)pentanal

C12H16O2 — CID 118647969

IUPAC(3S)-3-(3-methoxyphenyl)pentanal
SMILESCC[C@@H](CC=O)c1cccc(OC)c1
InChIInChI=1S/C12H16O2/c1-3-10(7-8-13)11-5-4-6-12(9-11)14-2/h4-6,8-10H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyYTXXTGAAZUSENW-JTQLQIEISA-N
MW192.26 g/mol
LogP2.78
Rot. Bonds5

About (3S)-3-(3-methoxyphenyl)pentanal

(3S)-3-(3-methoxyphenyl)pentanal (PubChem CID 118647969) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3S)-3-(3-methoxyphenyl)pentanal.

Molecular Properties

Compound Name(3S)-3-(3-methoxyphenyl)pentanal
PubChem CID118647969
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3S)-3-(3-methoxyphenyl)pentanal
SMILESCC[C@@H](CC=O)c1cccc(OC)c1
InChIInChI=1S/C12H16O2/c1-3-10(7-8-13)11-5-4-6-12(9-11)14-2/h4-6,8-10H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyYTXXTGAAZUSENW-JTQLQIEISA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-4-oxobutanenitrile
CID 14107117
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
5-(3-methoxyphenyl)heptane-2,3-diol
CID 83928989
2-ethoxy-2-(3-methoxyphenyl)acetaldehyde
CID 129199810
1-methoxy-3-[(Z)-non-6-en-4-yl]benzene
CID 83928970
2-(aminomethyl)-4-(3-methoxyphenyl)hexanoic acid
CID 69269480
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
2-(3-methoxyphenyl)propyl formate
CID 91471144
4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal
CID 170080547
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
3-(3-methoxy-5-methylphenyl)butanal
CID 117283133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxyphenyl)pentanal?
The IUPAC name of (3S)-3-(3-methoxyphenyl)pentanal (CID 118647969) is (3S)-3-(3-methoxyphenyl)pentanal.
What is the SMILES notation for (3S)-3-(3-methoxyphenyl)pentanal?
The canonical SMILES for (3S)-3-(3-methoxyphenyl)pentanal is CC[C@@H](CC=O)c1cccc(OC)c1.
What is the InChIKey of (3S)-3-(3-methoxyphenyl)pentanal?
The InChIKey is YTXXTGAAZUSENW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O2/c1-3-10(7-8-13)11-5-4-6-12(9-11)14-2/h4-6,8-10H,3,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-(3-methoxyphenyl)pentanal?
(3S)-3-(3-methoxyphenyl)pentanal has a molecular weight of 192.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxyphenyl)pentanal is sourced from PubChem (CID 118647969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).