ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one

C20H34O6 — CID 90792530

IUPACethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one
SMILESCCOC(=O)C=C1CC(OC)CC(OC)C1.COC1CC(=O)C[C@@H](C)C1
InChIInChI=1S/C12H20O4.C8H14O2/c1-4-16-12(13)7-9-5-10(14-2)8-11(6-9)15-3;1-6-3-7(9)5-8(4-6)10-2/h7,10-11H,4-6,8H2,1-3H3;6,8H,3-5H2,1-2H3/t;6-,8?/m.1/s1
InChIKeyOFODXNVCQWWYCJ-XKXZNDPJSA-N
MW370.49 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one

ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one (PubChem CID 90792530) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one
PubChem CID90792530
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Nameethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one
SMILESCCOC(=O)C=C1CC(OC)CC(OC)C1.COC1CC(=O)C[C@@H](C)C1
InChIInChI=1S/C12H20O4.C8H14O2/c1-4-16-12(13)7-9-5-10(14-2)8-11(6-9)15-3;1-6-3-7(9)5-8(4-6)10-2/h7,10-11H,4-6,8H2,1-3H3;6,8H,3-5H2,1-2H3/t;6-,8?/m.1/s1
InChIKeyOFODXNVCQWWYCJ-XKXZNDPJSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one
CID 22213714
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate
CID 129213016
ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
CID 130201757
ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate
CID 121208184
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234
2-(3,5-dimethylcyclohexylidene)acetic acid
CID 64753598
ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate
CID 142518944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one?
The IUPAC name of ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one (CID 90792530) is ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one.
What is the SMILES notation for ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one?
The canonical SMILES for ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one is CCOC(=O)C=C1CC(OC)CC(OC)C1.COC1CC(=O)C[C@@H](C)C1.
What is the InChIKey of ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one?
The InChIKey is OFODXNVCQWWYCJ-XKXZNDPJSA-N. The full InChI is InChI=1S/C12H20O4.C8H14O2/c1-4-16-12(13)7-9-5-10(14-2)8-11(6-9)15-3;1-6-3-7(9)5-8(4-6)10-2/h7,10-11H,4-6,8H2,1-3H3;6,8H,3-5H2,1-2H3/t;6-,8?/m.1/s1.
What are the key properties of ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one?
ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one has a molecular weight of 370.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethoxycyclohexylidene)acetate;(5S)-3-methoxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 90792530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).