[(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene

C19H28O — CID 10635939

IUPAC[(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene
SMILESC[C@@H](COCc1ccccc1)[C@H](C)[C@]1(C)C=CCCC1
InChIInChI=1S/C19H28O/c1-16(14-20-15-18-10-6-4-7-11-18)17(2)19(3)12-8-5-9-13-19/h4,6-8,10-12,16-17H,5,9,13-15H2,1-3H3/t16-,17-,19+/m0/s1
InChIKeyKQPWHHSUPBZZPC-JENIJYKNSA-N
MW272.43 g/mol
LogP5.22
Rot. Bonds6

About [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene

[(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene (PubChem CID 10635939) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene.

Molecular Properties

Compound Name[(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene
PubChem CID10635939
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name[(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene
SMILESC[C@@H](COCc1ccccc1)[C@H](C)[C@]1(C)C=CCCC1
InChIInChI=1S/C19H28O/c1-16(14-20-15-18-10-6-4-7-11-18)17(2)19(3)12-8-5-9-13-19/h4,6-8,10-12,16-17H,5,9,13-15H2,1-3H3/t16-,17-,19+/m0/s1
InChIKeyKQPWHHSUPBZZPC-JENIJYKNSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
CID 89311949
CID 89311949
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
CID 165447178
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
4-methyl-2-methylidene-5-phenylmethoxypentane-1,3-diol
CID 10513984
1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
CID 150519089
N-[[1-(phenylmethoxymethyl)cyclobutyl]methyl]propan-2-amine
CID 102940549
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene?
The IUPAC name of [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene (CID 10635939) is [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene.
What is the SMILES notation for [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene?
The canonical SMILES for [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene is C[C@@H](COCc1ccccc1)[C@H](C)[C@]1(C)C=CCCC1.
What is the InChIKey of [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene?
The InChIKey is KQPWHHSUPBZZPC-JENIJYKNSA-N. The full InChI is InChI=1S/C19H28O/c1-16(14-20-15-18-10-6-4-7-11-18)17(2)19(3)12-8-5-9-13-19/h4,6-8,10-12,16-17H,5,9,13-15H2,1-3H3/t16-,17-,19+/m0/s1.
What are the key properties of [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene?
[(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene has a molecular weight of 272.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene is sourced from PubChem (CID 10635939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).