3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

C21H36O3 — CID 174785733

IUPAC3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H36O3/c1-8-21(7,13-9-10-15(2)3)24-20(22)23-19-14-17(6)11-12-18(19)16(4)5/h8,10,16-19H,1,9,11-14H2,2-7H3/t17-,18+,19-,21?/m1/s1
InChIKeyNBDNCBBDICDPBP-HQPYMTOTSA-N
MW336.52 g/mol
LogP6.29
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 174785733) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
PubChem CID174785733
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H36O3/c1-8-21(7,13-9-10-15(2)3)24-20(22)23-19-14-17(6)11-12-18(19)16(4)5/h8,10,16-19H,1,9,11-14H2,2-7H3/t17-,18+,19-,21?/m1/s1
InChIKeyNBDNCBBDICDPBP-HQPYMTOTSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 174785733) is 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is C=CC(C)(CCC=C(C)C)OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is NBDNCBBDICDPBP-HQPYMTOTSA-N. The full InChI is InChI=1S/C21H36O3/c1-8-21(7,13-9-10-15(2)3)24-20(22)23-19-14-17(6)11-12-18(19)16(4)5/h8,10,16-19H,1,9,11-14H2,2-7H3/t17-,18+,19-,21?/m1/s1.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 336.52 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 174785733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).