(2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one

C20H26O2 — CID 155720796

IUPAC(2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@H]1CCCC(=O)/C1=C/c1c(OC)cccc1C(C)C
InChIInChI=1S/C20H26O2/c1-5-8-15-9-6-11-19(21)17(15)13-18-16(14(2)3)10-7-12-20(18)22-4/h5,7,10,12-15H,1,6,8-9,11H2,2-4H3/b17-13+/t15-/m0/s1
InChIKeyISAFGKFDYQRTRM-XOAFGZPJSA-N
MW298.43 g/mol
LogP5.15
Rot. Bonds5

About (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one

(2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one (PubChem CID 155720796) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one
PubChem CID155720796
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@H]1CCCC(=O)/C1=C/c1c(OC)cccc1C(C)C
InChIInChI=1S/C20H26O2/c1-5-8-15-9-6-11-19(21)17(15)13-18-16(14(2)3)10-7-12-20(18)22-4/h5,7,10,12-15H,1,6,8-9,11H2,2-4H3/b17-13+/t15-/m0/s1
InChIKeyISAFGKFDYQRTRM-XOAFGZPJSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one?
The IUPAC name of (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one (CID 155720796) is (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one is C=CC[C@H]1CCCC(=O)/C1=C/c1c(OC)cccc1C(C)C.
What is the InChIKey of (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one?
The InChIKey is ISAFGKFDYQRTRM-XOAFGZPJSA-N. The full InChI is InChI=1S/C20H26O2/c1-5-8-15-9-6-11-19(21)17(15)13-18-16(14(2)3)10-7-12-20(18)22-4/h5,7,10,12-15H,1,6,8-9,11H2,2-4H3/b17-13+/t15-/m0/s1.
What are the key properties of (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one?
(2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one has a molecular weight of 298.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-2-[(2-methoxy-6-propan-2-ylphenyl)methylidene]-3-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 155720796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).