(4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one

C12H22O2 — CID 54578081

IUPAC(4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one
SMILESC=C(C)[C@@H](CCC(C)(C)O)CC(C)=O
InChIInChI=1S/C12H22O2/c1-9(2)11(8-10(3)13)6-7-12(4,5)14/h11,14H,1,6-8H2,2-5H3/t11-/m0/s1
InChIKeyILUFMKGCBYDZNA-NSHDSACASA-N
MW198.31 g/mol
LogP2.71
Rot. Bonds6

About (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one

(4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one (PubChem CID 54578081) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one.

Molecular Properties

Compound Name(4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one
PubChem CID54578081
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one
SMILESC=C(C)[C@@H](CCC(C)(C)O)CC(C)=O
InChIInChI=1S/C12H22O2/c1-9(2)11(8-10(3)13)6-7-12(4,5)14/h11,14H,1,6-8H2,2-5H3/t11-/m0/s1
InChIKeyILUFMKGCBYDZNA-NSHDSACASA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one?
The IUPAC name of (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one (CID 54578081) is (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one.
What is the SMILES notation for (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one?
The canonical SMILES for (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one is C=C(C)[C@@H](CCC(C)(C)O)CC(C)=O.
What is the InChIKey of (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one?
The InChIKey is ILUFMKGCBYDZNA-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)11(8-10(3)13)6-7-12(4,5)14/h11,14H,1,6-8H2,2-5H3/t11-/m0/s1.
What are the key properties of (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one?
(4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloctan-2-one is sourced from PubChem (CID 54578081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).