3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane

C20H28O — CID 88591336

IUPAC3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane
SMILESC=CCCCCOCC1CC2C(C1)C2c1ccc(C)cc1
InChIInChI=1S/C20H28O/c1-3-4-5-6-11-21-14-16-12-18-19(13-16)20(18)17-9-7-15(2)8-10-17/h3,7-10,16,18-20H,1,4-6,11-14H2,2H3
InChIKeyJNBHPAKIXGBUGY-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.11
Rot. Bonds8

About 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane

3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane (PubChem CID 88591336) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane
PubChem CID88591336
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane
SMILESC=CCCCCOCC1CC2C(C1)C2c1ccc(C)cc1
InChIInChI=1S/C20H28O/c1-3-4-5-6-11-21-14-16-12-18-19(13-16)20(18)17-9-7-15(2)8-10-17/h3,7-10,16,18-20H,1,4-6,11-14H2,2H3
InChIKeyJNBHPAKIXGBUGY-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane?
The IUPAC name of 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane (CID 88591336) is 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane?
The canonical SMILES for 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane is C=CCCCCOCC1CC2C(C1)C2c1ccc(C)cc1.
What is the InChIKey of 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane?
The InChIKey is JNBHPAKIXGBUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-3-4-5-6-11-21-14-16-12-18-19(13-16)20(18)17-9-7-15(2)8-10-17/h3,7-10,16,18-20H,1,4-6,11-14H2,2H3.
What are the key properties of 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane?
3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane has a molecular weight of 284.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-enoxymethyl)-6-(4-methylphenyl)bicyclo[3.1.0]hexane is sourced from PubChem (CID 88591336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).