2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate

C24H42O5 — CID 163833047

IUPAC2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate
SMILESC=C[C@@H]1CC[C@@H](C)C[C@H]1OCCOC(=O)OCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42O5/c1-6-20-9-7-18(4)15-22(20)26-11-13-28-24(25)29-14-12-27-23-16-19(5)8-10-21(23)17(2)3/h6,17-23H,1,7-16H2,2-5H3/t18-,19-,20-,21+,22-,23-/m1/s1
InChIKeyOFIOKIYJVVJYTI-FHJOOOADSA-N
MW410.60 g/mol
LogP5.62
Rot. Bonds10

About 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate

2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate (PubChem CID 163833047) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate.

Molecular Properties

Compound Name2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate
PubChem CID163833047
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate
SMILESC=C[C@@H]1CC[C@@H](C)C[C@H]1OCCOC(=O)OCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42O5/c1-6-20-9-7-18(4)15-22(20)26-11-13-28-24(25)29-14-12-27-23-16-19(5)8-10-21(23)17(2)3/h6,17-23H,1,7-16H2,2-5H3/t18-,19-,20-,21+,22-,23-/m1/s1
InChIKeyOFIOKIYJVVJYTI-FHJOOOADSA-N
XLogP5.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,4R)-2-but-3-enoxy-4-methyl-1-propan-2-ylcyclohexane
CID 59927770
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 163755542
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
ethyl (2R)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxypropanoate
CID 11023446

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate?
The IUPAC name of 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate (CID 163833047) is 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate.
What is the SMILES notation for 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate?
The canonical SMILES for 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate is C=C[C@@H]1CC[C@@H](C)C[C@H]1OCCOC(=O)OCCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate?
The InChIKey is OFIOKIYJVVJYTI-FHJOOOADSA-N. The full InChI is InChI=1S/C24H42O5/c1-6-20-9-7-18(4)15-22(20)26-11-13-28-24(25)29-14-12-27-23-16-19(5)8-10-21(23)17(2)3/h6,17-23H,1,7-16H2,2-5H3/t18-,19-,20-,21+,22-,23-/m1/s1.
What are the key properties of 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate?
2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate has a molecular weight of 410.60 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate is sourced from PubChem (CID 163833047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).