cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one

C11H18O3 — CID 124635151

IUPACcis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@H]1C[C@@H](OCOC)CCC1=O
InChIInChI=1S/C11H18O3/c1-3-4-9-7-10(14-8-13-2)5-6-11(9)12/h3,9-10H,1,4-8H2,2H3/t9-,10-/m0/s1
InChIKeyPGUQCUGTZFNQEQ-UWVGGRQHSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds5

About cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one

cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one (PubChem CID 124635151) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
PubChem CID124635151
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namecis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@H]1C[C@@H](OCOC)CCC1=O
InChIInChI=1S/C11H18O3/c1-3-4-9-7-10(14-8-13-2)5-6-11(9)12/h3,9-10H,1,4-8H2,2H3/t9-,10-/m0/s1
InChIKeyPGUQCUGTZFNQEQ-UWVGGRQHSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,4R)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
CID 124635148
(5S)-5-prop-2-enylcycloheptane-1,4-dione
CID 16724096
(3R,5S)-5-methyl-3-prop-2-enylpyrrolidin-2-one
CID 55300790
[3-(2-methylpropyl)-4-oxocyclohexyl] formate
CID 57179881
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one
CID 70414469
2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid
CID 141440752
2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one
CID 18980501
(1S,5R,7R)-7-(methoxymethoxy)bicyclo[3.2.1]octan-2-one
CID 131862266
3-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 19804660
(2R,6R)-6-methyl-2-prop-2-enyloxan-3-one
CID 11126475
(4aR,4bS,6aR,8R,10aS,10bR,12aR)-8-(methoxymethoxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysen-2-one
CID 53311043

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one (CID 124635151) is cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one is C=CC[C@H]1C[C@@H](OCOC)CCC1=O.
What is the InChIKey of cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one?
The InChIKey is PGUQCUGTZFNQEQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-9-7-10(14-8-13-2)5-6-11(9)12/h3,9-10H,1,4-8H2,2H3/t9-,10-/m0/s1.
What are the key properties of cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one?
cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 124635151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).