3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene

C29H44O2 — CID 12964719

IUPAC3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C#Cc1ccccc1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H44O2/c1-20(2)25-15-12-22(5)18-27(25)30-29(17-14-24-10-8-7-9-11-24)31-28-19-23(6)13-16-26(28)21(3)4/h7-11,20-23,25-29H,12-13,15-16,18-19H2,1-6H3/t22-,23-,25+,26+,27-,28-/m1/s1
InChIKeyBJGUWGHXHZHRLJ-NZUKQMHKSA-N
MW424.67 g/mol
LogP7.32
Rot. Bonds6

About 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene

3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene (PubChem CID 12964719) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene.

Molecular Properties

Compound Name3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
PubChem CID12964719
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C#Cc1ccccc1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C29H44O2/c1-20(2)25-15-12-22(5)18-27(25)30-29(17-14-24-10-8-7-9-11-24)31-28-19-23(6)13-16-26(28)21(3)4/h7-11,20-23,25-29H,12-13,15-16,18-19H2,1-6H3/t22-,23-,25+,26+,27-,28-/m1/s1
InChIKeyBJGUWGHXHZHRLJ-NZUKQMHKSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
CID 6365001
CID 6365001
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypentylbenzene
CID 101180265
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
CID 101180269
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene?
The IUPAC name of 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene (CID 12964719) is 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene.
What is the SMILES notation for 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene?
The canonical SMILES for 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C#Cc1ccccc1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene?
The InChIKey is BJGUWGHXHZHRLJ-NZUKQMHKSA-N. The full InChI is InChI=1S/C29H44O2/c1-20(2)25-15-12-22(5)18-27(25)30-29(17-14-24-10-8-7-9-11-24)31-28-19-23(6)13-16-26(28)21(3)4/h7-11,20-23,25-29H,12-13,15-16,18-19H2,1-6H3/t22-,23-,25+,26+,27-,28-/m1/s1.
What are the key properties of 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene?
3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene has a molecular weight of 424.67 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene is sourced from PubChem (CID 12964719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).