1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene

C26H42O2 — CID 89037643

IUPAC1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene
SMILESCCC(OCC1CCC(C)CC1)Oc1ccc(C(C=C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C26H42O2/c1-8-25(27-18-21-11-9-20(4)10-12-21)28-23-15-13-22(14-16-23)24(17-19(2)3)26(5,6)7/h13-17,20-21,24-25H,8-12,18H2,1-7H3
InChIKeyHVQKHJVYNARZDR-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.74
Rot. Bonds8

About 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene

1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene (PubChem CID 89037643) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene.

Molecular Properties

Compound Name1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene
PubChem CID89037643
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene
SMILESCCC(OCC1CCC(C)CC1)Oc1ccc(C(C=C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C26H42O2/c1-8-25(27-18-21-11-9-20(4)10-12-21)28-23-15-13-22(14-16-23)24(17-19(2)3)26(5,6)7/h13-17,20-21,24-25H,8-12,18H2,1-7H3
InChIKeyHVQKHJVYNARZDR-UHFFFAOYSA-N
XLogP7.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene?
The IUPAC name of 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene (CID 89037643) is 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene.
What is the SMILES notation for 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene?
The canonical SMILES for 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene is CCC(OCC1CCC(C)CC1)Oc1ccc(C(C=C(C)C)C(C)(C)C)cc1.
What is the InChIKey of 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene?
The InChIKey is HVQKHJVYNARZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-8-25(27-18-21-11-9-20(4)10-12-21)28-23-15-13-22(14-16-23)24(17-19(2)3)26(5,6)7/h13-17,20-21,24-25H,8-12,18H2,1-7H3.
What are the key properties of 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene?
1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene has a molecular weight of 386.62 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene is sourced from PubChem (CID 89037643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).