[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene

C16H20O — CID 102426491

IUPAC[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
SMILESC=CC(=C)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C16H20O/c1-3-13(2)17-16-12-8-7-11-15(16)14-9-5-4-6-10-14/h3-6,9-10,15-16H,1-2,7-8,11-12H2/t15-,16+/m1/s1
InChIKeyOKKJQUAXVWXKOO-CVEARBPZSA-N
MW228.34 g/mol
LogP4.43
Rot. Bonds4

About [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene

[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene (PubChem CID 102426491) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene.

Molecular Properties

Compound Name[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
PubChem CID102426491
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
SMILESC=CC(=C)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C16H20O/c1-3-13(2)17-16-12-8-7-11-15(16)14-9-5-4-6-10-14/h3-6,9-10,15-16H,1-2,7-8,11-12H2/t15-,16+/m1/s1
InChIKeyOKKJQUAXVWXKOO-CVEARBPZSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1Z)-3-[(1S,2R)-2-phenylcyclohexyl]oxybuta-1,3-dienyl]sulfanylbenzene
CID 102426504
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1S,2R)-2-prop-2-enoxycyclohexyl]benzene
CID 11264404
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) formate
CID 87286934
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
CID 125124690
bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate
CID 11028311
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene?
The IUPAC name of [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene (CID 102426491) is [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene.
What is the SMILES notation for [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene?
The canonical SMILES for [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene is C=CC(=C)O[C@H]1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene?
The InChIKey is OKKJQUAXVWXKOO-CVEARBPZSA-N. The full InChI is InChI=1S/C16H20O/c1-3-13(2)17-16-12-8-7-11-15(16)14-9-5-4-6-10-14/h3-6,9-10,15-16H,1-2,7-8,11-12H2/t15-,16+/m1/s1.
What are the key properties of [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene?
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene has a molecular weight of 228.34 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene is sourced from PubChem (CID 102426491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).