(E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one

C20H29ClO2 — CID 22814159

IUPAC(E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one
SMILESC[C@@H](C/C=C/C(=O)CCc1ccccc1Cl)CCCC(C)(C)O
InChIInChI=1S/C20H29ClO2/c1-16(9-7-15-20(2,3)23)8-6-11-18(22)14-13-17-10-4-5-12-19(17)21/h4-6,10-12,16,23H,7-9,13-15H2,1-3H3/b11-6+/t16-/m0/s1
InChIKeyZENLRTAHOOJKCG-RFKZRZAASA-N
MW336.90 g/mol
LogP5.37
Rot. Bonds10

About (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one

(E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one (PubChem CID 22814159) has the molecular formula C20H29ClO2 and a molecular weight of 336.90 g/mol. Its IUPAC name is (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one.

Molecular Properties

Compound Name(E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one
PubChem CID22814159
Molecular FormulaC20H29ClO2
Molecular Weight336.90 g/mol
Exact Mass336.19
IUPAC Name(E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one
SMILESC[C@@H](C/C=C/C(=O)CCc1ccccc1Cl)CCCC(C)(C)O
InChIInChI=1S/C20H29ClO2/c1-16(9-7-15-20(2,3)23)8-6-11-18(22)14-13-17-10-4-5-12-19(17)21/h4-6,10-12,16,23H,7-9,13-15H2,1-3H3/b11-6+/t16-/m0/s1
InChIKeyZENLRTAHOOJKCG-RFKZRZAASA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.90
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
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3-(2-chlorophenyl)-N-(2-propan-2-ylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one?
The IUPAC name of (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one (CID 22814159) is (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one.
What is the SMILES notation for (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one?
The canonical SMILES for (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one is C[C@@H](C/C=C/C(=O)CCc1ccccc1Cl)CCCC(C)(C)O.
What is the InChIKey of (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one?
The InChIKey is ZENLRTAHOOJKCG-RFKZRZAASA-N. The full InChI is InChI=1S/C20H29ClO2/c1-16(9-7-15-20(2,3)23)8-6-11-18(22)14-13-17-10-4-5-12-19(17)21/h4-6,10-12,16,23H,7-9,13-15H2,1-3H3/b11-6+/t16-/m0/s1.
What are the key properties of (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one?
(E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one has a molecular weight of 336.90 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-1-(2-chlorophenyl)-11-hydroxy-7,11-dimethyldodec-4-en-3-one is sourced from PubChem (CID 22814159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).