1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene

C22H30O — CID 174370764

IUPAC1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene
SMILESC=CCC(C)C#Cc1ccc(C2CCC(OCCC)CC2)cc1
InChIInChI=1S/C22H30O/c1-4-6-18(3)7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-5-2/h4,9-12,18,21-22H,1,5-6,13-17H2,2-3H3
InChIKeyHKQOLBPQCUTGAK-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.70
Rot. Bonds6

About 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene

1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene (PubChem CID 174370764) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene.

Molecular Properties

Compound Name1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene
PubChem CID174370764
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene
SMILESC=CCC(C)C#Cc1ccc(C2CCC(OCCC)CC2)cc1
InChIInChI=1S/C22H30O/c1-4-6-18(3)7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-5-2/h4,9-12,18,21-22H,1,5-6,13-17H2,2-3H3
InChIKeyHKQOLBPQCUTGAK-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(ethenoxymethoxy)-4-[2-[4-(4-prop-2-enoxycyclohexyl)phenyl]ethynyl]benzene
CID 58471701
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54117742
1-(2,2-difluoroethenyl)-4-[4-(4-propoxycyclohexyl)cyclohexyl]benzene
CID 19842688
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
2-(4-but-3-enylphenyl)-6-propoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864925
1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139730102
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
(3Z)-5-[4-(4-butoxycyclohexyl)phenyl]-2-methylidenehexa-3,5-dienenitrile
CID 143430486
1-(4-hex-5-enylcyclohexyl)-4-[3-[4-(4-methylcyclohexyl)cyclohexyl]oxypropoxy]benzene
CID 59498866

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene?
The IUPAC name of 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene (CID 174370764) is 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene.
What is the SMILES notation for 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene?
The canonical SMILES for 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene is C=CCC(C)C#Cc1ccc(C2CCC(OCCC)CC2)cc1.
What is the InChIKey of 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene?
The InChIKey is HKQOLBPQCUTGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-4-6-18(3)7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-5-2/h4,9-12,18,21-22H,1,5-6,13-17H2,2-3H3.
What are the key properties of 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene?
1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene has a molecular weight of 310.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylhex-5-en-1-ynyl)-4-(4-propoxycyclohexyl)benzene is sourced from PubChem (CID 174370764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).