1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene

C27H32O — CID 54444339

IUPAC1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene
SMILESC#CCCCOCc1ccc(-c2ccc(C3CCC(C=CC)CC3)cc2)cc1
InChIInChI=1S/C27H32O/c1-3-5-6-20-28-21-23-10-14-25(15-11-23)27-18-16-26(17-19-27)24-12-8-22(7-4-2)9-13-24/h1,4,7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,2H3
InChIKeyWQLAQBILGYZRSD-UHFFFAOYSA-N
MW372.55 g/mol
LogP7.13
Rot. Bonds8

About 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene

1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene (PubChem CID 54444339) has the molecular formula C27H32O and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene
PubChem CID54444339
Molecular FormulaC27H32O
Molecular Weight372.55 g/mol
Exact Mass372.25
IUPAC Name1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene
SMILESC#CCCCOCc1ccc(-c2ccc(C3CCC(C=CC)CC3)cc2)cc1
InChIInChI=1S/C27H32O/c1-3-5-6-20-28-21-23-10-14-25(15-11-23)27-18-16-26(17-19-27)24-12-8-22(7-4-2)9-13-24/h1,4,7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,2H3
InChIKeyWQLAQBILGYZRSD-UHFFFAOYSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(pent-4-enoxymethyl)-4-[4-[(Z)-prop-1-enyl]cyclohexyl]benzene
CID 67677311
1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677329
1-(pent-3-enoxymethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 67677295
1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
CID 54403576
1-(ethoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677413
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
2-ethyl-6-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]naphthalene
CID 139860723
1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
CID 54215959
1-[4-(3-fluoropropyl)cyclohexyl]-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 67676134
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-[4-(methoxymethyl)phenyl]benzene
CID 19780966
1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene
CID 67677298
1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 161061804

Frequently Asked Questions

What is the IUPAC name of 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene (CID 54444339) is 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene is C#CCCCOCc1ccc(-c2ccc(C3CCC(C=CC)CC3)cc2)cc1.
What is the InChIKey of 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
The InChIKey is WQLAQBILGYZRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O/c1-3-5-6-20-28-21-23-10-14-25(15-11-23)27-18-16-26(17-19-27)24-12-8-22(7-4-2)9-13-24/h1,4,7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,2H3.
What are the key properties of 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene has a molecular weight of 372.55 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 54444339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).