5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane

C31H50O3 — CID 143097033

IUPAC5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane
SMILESC=C/C(C)=C\c1cc2cc(OCC3CCCCC3)c(C)cc2o1.CCCCC(C)CC.COC
InChIInChI=1S/C21H26O2.C8H18.C2H6O/c1-4-15(2)10-19-12-18-13-20(16(3)11-21(18)23-19)22-14-17-8-6-5-7-9-17;1-4-6-7-8(3)5-2;1-3-2/h4,10-13,17H,1,5-9,14H2,2-3H3;8H,4-7H2,1-3H3;1-2H3/b15-10-;;
InChIKeyHSXBZWCYQUAXAZ-RDHFQGMDSA-N
MW470.74 g/mol
LogP9.77
Rot. Bonds9

About 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane

5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane (PubChem CID 143097033) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane.

Molecular Properties

Compound Name5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane
PubChem CID143097033
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane
SMILESC=C/C(C)=C\c1cc2cc(OCC3CCCCC3)c(C)cc2o1.CCCCC(C)CC.COC
InChIInChI=1S/C21H26O2.C8H18.C2H6O/c1-4-15(2)10-19-12-18-13-20(16(3)11-21(18)23-19)22-14-17-8-6-5-7-9-17;1-4-6-7-8(3)5-2;1-3-2/h4,10-13,17H,1,5-9,14H2,2-3H3;8H,4-7H2,1-3H3;1-2H3/b15-10-;;
InChIKeyHSXBZWCYQUAXAZ-RDHFQGMDSA-N
XLogP9.77
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane?
The IUPAC name of 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane (CID 143097033) is 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane.
What is the SMILES notation for 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane?
The canonical SMILES for 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane is C=C/C(C)=C\c1cc2cc(OCC3CCCCC3)c(C)cc2o1.CCCCC(C)CC.COC.
What is the InChIKey of 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane?
The InChIKey is HSXBZWCYQUAXAZ-RDHFQGMDSA-N. The full InChI is InChI=1S/C21H26O2.C8H18.C2H6O/c1-4-15(2)10-19-12-18-13-20(16(3)11-21(18)23-19)22-14-17-8-6-5-7-9-17;1-4-6-7-8(3)5-2;1-3-2/h4,10-13,17H,1,5-9,14H2,2-3H3;8H,4-7H2,1-3H3;1-2H3/b15-10-;;.
What are the key properties of 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane?
5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane has a molecular weight of 470.74 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethoxy)-6-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzofuran;methoxymethane;3-methylheptane is sourced from PubChem (CID 143097033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).