(5S)-5-(3-methoxyphenyl)undecan-6-one

C18H28O2 — CID 124675003

IUPAC(5S)-5-(3-methoxyphenyl)undecan-6-one
SMILESCCCCCC(=O)[C@@H](CCCC)c1cccc(OC)c1
InChIInChI=1S/C18H28O2/c1-4-6-8-13-18(19)17(12-7-5-2)15-10-9-11-16(14-15)20-3/h9-11,14,17H,4-8,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZQLDOLWDYYVSPS-KRWDZBQOSA-N
MW276.42 g/mol
LogP5.12
Rot. Bonds10

About (5S)-5-(3-methoxyphenyl)undecan-6-one

(5S)-5-(3-methoxyphenyl)undecan-6-one (PubChem CID 124675003) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (5S)-5-(3-methoxyphenyl)undecan-6-one.

Molecular Properties

Compound Name(5S)-5-(3-methoxyphenyl)undecan-6-one
PubChem CID124675003
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(5S)-5-(3-methoxyphenyl)undecan-6-one
SMILESCCCCCC(=O)[C@@H](CCCC)c1cccc(OC)c1
InChIInChI=1S/C18H28O2/c1-4-6-8-13-18(19)17(12-7-5-2)15-10-9-11-16(14-15)20-3/h9-11,14,17H,4-8,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZQLDOLWDYYVSPS-KRWDZBQOSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
2-(3-methoxyphenyl)hexan-3-one
CID 83047977
5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
CID 117243551
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
N-(1-aminohexan-2-yl)-2-(3-methoxyphenyl)propanamide;hydrochloride
CID 119665599
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
4-(3-methoxyphenyl)-3-methyloctane-2,5-dione
CID 70564422

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methoxyphenyl)undecan-6-one?
The IUPAC name of (5S)-5-(3-methoxyphenyl)undecan-6-one (CID 124675003) is (5S)-5-(3-methoxyphenyl)undecan-6-one.
What is the SMILES notation for (5S)-5-(3-methoxyphenyl)undecan-6-one?
The canonical SMILES for (5S)-5-(3-methoxyphenyl)undecan-6-one is CCCCCC(=O)[C@@H](CCCC)c1cccc(OC)c1.
What is the InChIKey of (5S)-5-(3-methoxyphenyl)undecan-6-one?
The InChIKey is ZQLDOLWDYYVSPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-6-8-13-18(19)17(12-7-5-2)15-10-9-11-16(14-15)20-3/h9-11,14,17H,4-8,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (5S)-5-(3-methoxyphenyl)undecan-6-one?
(5S)-5-(3-methoxyphenyl)undecan-6-one has a molecular weight of 276.42 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-methoxyphenyl)undecan-6-one is sourced from PubChem (CID 124675003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).