1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene

C18H24O — CID 139985225

IUPAC1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene
SMILESC#Cc1ccc(C2CCC(CCCOC)CC2)cc1
InChIInChI=1S/C18H24O/c1-3-15-6-10-17(11-7-15)18-12-8-16(9-13-18)5-4-14-19-2/h1,6-7,10-11,16,18H,4-5,8-9,12-14H2,2H3
InChIKeyYDWNNZGVXZHCNJ-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.37
Rot. Bonds5

About 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene

1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene (PubChem CID 139985225) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene
PubChem CID139985225
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene
SMILESC#Cc1ccc(C2CCC(CCCOC)CC2)cc1
InChIInChI=1S/C18H24O/c1-3-15-6-10-17(11-7-15)18-12-8-16(9-13-18)5-4-14-19-2/h1,6-7,10-11,16,18H,4-5,8-9,12-14H2,2H3
InChIKeyYDWNNZGVXZHCNJ-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
CID 18651102
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-[2-[4-(4-chlorophenyl)cyclohexyl]ethyl]-1-(3-methoxypropyl)silinane
CID 54541634
1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859357
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene?
The IUPAC name of 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene (CID 139985225) is 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene.
What is the SMILES notation for 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene?
The canonical SMILES for 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene is C#Cc1ccc(C2CCC(CCCOC)CC2)cc1.
What is the InChIKey of 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene?
The InChIKey is YDWNNZGVXZHCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c1-3-15-6-10-17(11-7-15)18-12-8-16(9-13-18)5-4-14-19-2/h1,6-7,10-11,16,18H,4-5,8-9,12-14H2,2H3.
What are the key properties of 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene?
1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene has a molecular weight of 256.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene is sourced from PubChem (CID 139985225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).