(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one

C16H20O2 — CID 135043755

IUPAC(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(c2cccc(OC)c2)CCCCC1=O
InChIInChI=1S/C16H20O2/c1-3-10-16(11-5-4-9-15(16)17)13-7-6-8-14(12-13)18-2/h3,6-8,12H,1,4-5,9-11H2,2H3/t16-/m1/s1
InChIKeyLDEIIVBUJLAHSD-MRXNPFEDSA-N
MW244.33 g/mol
LogP3.65
Rot. Bonds4

About (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one

(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one (PubChem CID 135043755) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
PubChem CID135043755
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(c2cccc(OC)c2)CCCCC1=O
InChIInChI=1S/C16H20O2/c1-3-10-16(11-5-4-9-15(16)17)13-7-6-8-14(12-13)18-2/h3,6-8,12H,1,4-5,9-11H2,2H3/t16-/m1/s1
InChIKeyLDEIIVBUJLAHSD-MRXNPFEDSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one (CID 135043755) is (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one is C=CC[C@]1(c2cccc(OC)c2)CCCCC1=O.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one?
The InChIKey is LDEIIVBUJLAHSD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-10-16(11-5-4-9-15(16)17)13-7-6-8-14(12-13)18-2/h3,6-8,12H,1,4-5,9-11H2,2H3/t16-/m1/s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one?
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 135043755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).