1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene

C16H20O — CID 138962091

IUPAC1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene
SMILESC#Cc1ccc(OCC2CCCCC2)c(C)c1
InChIInChI=1S/C16H20O/c1-3-14-9-10-16(13(2)11-14)17-12-15-7-5-4-6-8-15/h1,9-11,15H,4-8,12H2,2H3
InChIKeyMDVPEZSJWCUCMD-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.94
Rot. Bonds3

About 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene

1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene (PubChem CID 138962091) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene.

Molecular Properties

Compound Name1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene
PubChem CID138962091
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene
SMILESC#Cc1ccc(OCC2CCCCC2)c(C)c1
InChIInChI=1S/C16H20O/c1-3-14-9-10-16(13(2)11-14)17-12-15-7-5-4-6-8-15/h1,9-11,15H,4-8,12H2,2H3
InChIKeyMDVPEZSJWCUCMD-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
CID 138985603
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
1-(cyclopentylmethoxy)-2-methylbenzene
CID 59117156
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
4-(cyclopentylmethoxy)-3-methylbenzenesulfonamide
CID 61344661
3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
2-(4-ethynyl-2-methylphenoxy)oxane
CID 22991499
3-(cyclohexylmethoxy)-4-methylaniline
CID 43520190
1-(cyclopropylmethoxy)-4-ethyl-2-methylbenzene
CID 155323138
2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225
4-(cyclobutylmethoxy)-3-methylbenzenesulfonamide
CID 65459454

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene?
The IUPAC name of 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene (CID 138962091) is 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene.
What is the SMILES notation for 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene?
The canonical SMILES for 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene is C#Cc1ccc(OCC2CCCCC2)c(C)c1.
What is the InChIKey of 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene?
The InChIKey is MDVPEZSJWCUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-3-14-9-10-16(13(2)11-14)17-12-15-7-5-4-6-8-15/h1,9-11,15H,4-8,12H2,2H3.
What are the key properties of 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene?
1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene has a molecular weight of 228.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene is sourced from PubChem (CID 138962091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).