[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate

C18H32O3 — CID 15359435

IUPAC[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
SMILESCCCC/C=C/[C@]1(OC(=O)OC)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-6-7-8-9-12-18(21-17(19)20-5)13-15(4)10-11-16(18)14(2)3/h9,12,14-16H,6-8,10-11,13H2,1-5H3/b12-9+/t15-,16+,18+/m1/s1
InChIKeyFIVWQXOZKSUPOK-DHMDNTQVSA-N
MW296.45 g/mol
LogP5.35
Rot. Bonds6

About [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate

[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate (PubChem CID 15359435) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
PubChem CID15359435
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
SMILESCCCC/C=C/[C@]1(OC(=O)OC)C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-6-7-8-9-12-18(21-17(19)20-5)13-15(4)10-11-16(18)14(2)3/h9,12,14-16H,6-8,10-11,13H2,1-5H3/b12-9+/t15-,16+,18+/m1/s1
InChIKeyFIVWQXOZKSUPOK-DHMDNTQVSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate with MolForge

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Related Compounds

(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
CID 162982824
methyl [(1R,2S,5R)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11821149
[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
CID 134854617
3,7-Dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
CID 19433704
[3,7-Dimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)octa-1,6-dien-3-yl] hydrogen carbonate
CID 53788905
1-Methoxy-2-methyl-4-(2-methyl-5-propan-2-ylcyclohexyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 141081833
3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 174785733
methyl [(1R,2S,5R)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 10636655
[(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate
CID 10762625
[(2S,5R)-1-ethenyl-5-methyl-2-propan-2-ylcyclohexyl] ethyl carbonate
CID 10858029
methyl [(1S,2R,5S)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 11000513
methyl [(1S,2R,5S)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11054218

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The IUPAC name of [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate (CID 15359435) is [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate.
What is the SMILES notation for [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The canonical SMILES for [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate is CCCC/C=C/[C@]1(OC(=O)OC)C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
The InChIKey is FIVWQXOZKSUPOK-DHMDNTQVSA-N. The full InChI is InChI=1S/C18H32O3/c1-6-7-8-9-12-18(21-17(19)20-5)13-15(4)10-11-16(18)14(2)3/h9,12,14-16H,6-8,10-11,13H2,1-5H3/b12-9+/t15-,16+,18+/m1/s1.
What are the key properties of [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate?
[(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate has a molecular weight of 296.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-1-[(E)-hex-1-enyl]-5-methyl-2-propan-2-ylcyclohexyl] methyl carbonate is sourced from PubChem (CID 15359435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).