2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate

C19H32O4 — CID 11616802

IUPAC2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OCOC)[C@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-13(2)15-9-8-14(3)17(23-12-21-7)16(15)10-11-22-18(20)19(4,5)6/h8,15-17H,1,9-12H2,2-7H3/t15-,16-,17-/m0/s1
InChIKeyWITGRYFBEGAQII-ULQDDVLXSA-N
MW324.46 g/mol
LogP4.11
Rot. Bonds7

About 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate

2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 11616802) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate
PubChem CID11616802
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OCOC)[C@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-13(2)15-9-8-14(3)17(23-12-21-7)16(15)10-11-22-18(20)19(4,5)6/h8,15-17H,1,9-12H2,2-7H3/t15-,16-,17-/m0/s1
InChIKeyWITGRYFBEGAQII-ULQDDVLXSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 12068865
methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
CID 134878952
(1S,2R,3E,7E,11E)-2,17-diacetoxycembra-3,7,11,15-tetraene
CID 134780659
2-[(1S,2S,3E,7E,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate
CID 134780660
(1S,2S,3E,7E,11E)-2,17-diacetoxycembra-3,7,11,15-tetraene
CID 138404432
2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate
CID 138404433
[(2Z)-3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
CID 23341461
[3-(Acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
CID 54292906
[1-Acetyloxy-2-(cyclohexylmethylidene)pentyl] acetate
CID 68003149
[(2E)-1-acetyloxy-2-(cyclohexylmethylidene)pentyl] acetate
CID 68003350
[(2E)-3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
CID 86736715
[(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,6',7'-trimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-4'-yl]methyl acetate
CID 89849336

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate (CID 11616802) is 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate is C=C(C)[C@@H]1CC=C(C)[C@H](OCOC)[C@H]1CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is WITGRYFBEGAQII-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H32O4/c1-13(2)15-9-8-14(3)17(23-12-21-7)16(15)10-11-22-18(20)19(4,5)6/h8,15-17H,1,9-12H2,2-7H3/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 324.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11616802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).