1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene

C25H42O — CID 101180269

IUPAC1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
SMILESCCCCCCCCC(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H42O/c1-5-6-7-8-9-13-16-24(22-14-11-10-12-15-22)26-25-19-21(4)17-18-23(25)20(2)3/h10-12,14-15,20-21,23-25H,5-9,13,16-19H2,1-4H3/t21-,23+,24?,25-/m1/s1
InChIKeyPZGZESFJYNBFBX-AMXQZFSZSA-N
MW358.61 g/mol
LogP7.96
Rot. Bonds11

About 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene

1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene (PubChem CID 101180269) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene.

Molecular Properties

Compound Name1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
PubChem CID101180269
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
SMILESCCCCCCCCC(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H42O/c1-5-6-7-8-9-13-16-24(22-14-11-10-12-15-22)26-25-19-21(4)17-18-23(25)20(2)3/h10-12,14-15,20-21,23-25H,5-9,13,16-19H2,1-4H3/t21-,23+,24?,25-/m1/s1
InChIKeyPZGZESFJYNBFBX-AMXQZFSZSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypentylbenzene
CID 101180265
1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene
CID 114772958
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
CID 12964719
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
ethyl-methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylsilane
CID 586507
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
CID 46702321
(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane
CID 11222771
ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane
CID 23415856
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene?
The IUPAC name of 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene (CID 101180269) is 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene.
What is the SMILES notation for 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene?
The canonical SMILES for 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene is CCCCCCCCC(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene?
The InChIKey is PZGZESFJYNBFBX-AMXQZFSZSA-N. The full InChI is InChI=1S/C25H42O/c1-5-6-7-8-9-13-16-24(22-14-11-10-12-15-22)26-25-19-21(4)17-18-23(25)20(2)3/h10-12,14-15,20-21,23-25H,5-9,13,16-19H2,1-4H3/t21-,23+,24?,25-/m1/s1.
What are the key properties of 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene?
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene has a molecular weight of 358.61 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene is sourced from PubChem (CID 101180269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).