[(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene

C21H32O — CID 101088231

IUPAC[(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=C\[C@H](C)COCc1ccccc1
InChIInChI=1S/C21H32O/c1-16(2)21-11-10-17(3)12-20(21)13-18(4)14-22-15-19-8-6-5-7-9-19/h5-9,13,16-18,21H,10-12,14-15H2,1-4H3/b20-13+/t17-,18+,21+/m1/s1
InChIKeyPQOIBZNSDYZPHW-HKENKKDJSA-N
MW300.49 g/mol
LogP5.86
Rot. Bonds6

About [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene

[(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene (PubChem CID 101088231) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene.

Molecular Properties

Compound Name[(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene
PubChem CID101088231
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name[(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=C\[C@H](C)COCc1ccccc1
InChIInChI=1S/C21H32O/c1-16(2)21-11-10-17(3)12-20(21)13-18(4)14-22-15-19-8-6-5-7-9-19/h5-9,13,16-18,21H,10-12,14-15H2,1-4H3/b20-13+/t17-,18+,21+/m1/s1
InChIKeyPQOIBZNSDYZPHW-HKENKKDJSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]-3-phenylmethoxypropan-2-yl]-phenylsilane
CID 134903403
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288
[(1E,2R)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-dimethyl-phenylsilane
CID 134903317
[(2R)-4,4-dibromo-2-methylbut-3-enoxy]methylbenzene
CID 124579108
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350
4-methyl-N'-(2-methyl-3-phenylmethoxypropyl)piperidine-1-carboximidamide
CID 110920562
1-[1-cyclopropylethyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 60724056
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2-ethyl-3-methylbutoxy)methylbenzene
CID 90754542
(2S)-2-methyl-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyoxane
CID 163402353
[(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene
CID 11437413
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140

Frequently Asked Questions

What is the IUPAC name of [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene?
The IUPAC name of [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene (CID 101088231) is [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene.
What is the SMILES notation for [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene?
The canonical SMILES for [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene is CC(C)[C@@H]1CC[C@@H](C)C/C1=C\[C@H](C)COCc1ccccc1.
What is the InChIKey of [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene?
The InChIKey is PQOIBZNSDYZPHW-HKENKKDJSA-N. The full InChI is InChI=1S/C21H32O/c1-16(2)21-11-10-17(3)12-20(21)13-18(4)14-22-15-19-8-6-5-7-9-19/h5-9,13,16-18,21H,10-12,14-15H2,1-4H3/b20-13+/t17-,18+,21+/m1/s1.
What are the key properties of [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene?
[(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene has a molecular weight of 300.49 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene is sourced from PubChem (CID 101088231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).