4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol

C20H36O2 — CID 163679414

IUPAC4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol
SMILESCCC[C@@H](C)[C@@H](CC1=CC=C(O)CC1)OC(C(C)C)C(C)C
InChIInChI=1S/C20H36O2/c1-7-8-16(6)19(22-20(14(2)3)15(4)5)13-17-9-11-18(21)12-10-17/h9,11,14-16,19-21H,7-8,10,12-13H2,1-6H3/t16-,19-/m1/s1
InChIKeyJJNOGGMQEOMIJV-VQIMIIECSA-N
MW308.51 g/mol
LogP6.04
Rot. Bonds9

About 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol

4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol (PubChem CID 163679414) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol
PubChem CID163679414
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol
SMILESCCC[C@@H](C)[C@@H](CC1=CC=C(O)CC1)OC(C(C)C)C(C)C
InChIInChI=1S/C20H36O2/c1-7-8-16(6)19(22-20(14(2)3)15(4)5)13-17-9-11-18(21)12-10-17/h9,11,14-16,19-21H,7-8,10,12-13H2,1-6H3/t16-,19-/m1/s1
InChIKeyJJNOGGMQEOMIJV-VQIMIIECSA-N
XLogP6.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol (CID 163679414) is 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol is CCC[C@@H](C)[C@@H](CC1=CC=C(O)CC1)OC(C(C)C)C(C)C.
What is the InChIKey of 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol?
The InChIKey is JJNOGGMQEOMIJV-VQIMIIECSA-N. The full InChI is InChI=1S/C20H36O2/c1-7-8-16(6)19(22-20(14(2)3)15(4)5)13-17-9-11-18(21)12-10-17/h9,11,14-16,19-21H,7-8,10,12-13H2,1-6H3/t16-,19-/m1/s1.
What are the key properties of 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol?
4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol has a molecular weight of 308.51 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-2-(2,4-dimethylpentan-3-yloxy)-3-methylhexyl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 163679414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).