(4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one

C12H18O3 — CID 10727164

IUPAC(4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one
SMILESC=C1C[C@@](C)(C2(C)OCCO2)CCC1=O
InChIInChI=1S/C12H18O3/c1-9-8-11(2,5-4-10(9)13)12(3)14-6-7-15-12/h1,4-8H2,2-3H3/t11-/m0/s1
InChIKeyHSQULEWGAQDGEA-NSHDSACASA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds1

About (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one

(4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one (PubChem CID 10727164) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one
PubChem CID10727164
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one
SMILESC=C1C[C@@](C)(C2(C)OCCO2)CCC1=O
InChIInChI=1S/C12H18O3/c1-9-8-11(2,5-4-10(9)13)12(3)14-6-7-15-12/h1,4-8H2,2-3H3/t11-/m0/s1
InChIKeyHSQULEWGAQDGEA-NSHDSACASA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one?
The IUPAC name of (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one (CID 10727164) is (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one.
What is the SMILES notation for (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one?
The canonical SMILES for (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one is C=C1C[C@@](C)(C2(C)OCCO2)CCC1=O.
What is the InChIKey of (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one?
The InChIKey is HSQULEWGAQDGEA-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O3/c1-9-8-11(2,5-4-10(9)13)12(3)14-6-7-15-12/h1,4-8H2,2-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one?
(4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenecyclohexan-1-one is sourced from PubChem (CID 10727164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).