4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

C22H40O3 — CID 144922844

IUPAC4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCCCOC1CCC2C3CCC(OCCCC(C)C)CC3OC2C1C
InChIInChI=1S/C22H40O3/c1-5-12-24-20-11-10-19-18-9-8-17(23-13-6-7-15(2)3)14-21(18)25-22(19)16(20)4/h15-22H,5-14H2,1-4H3
InChIKeyYXGJERFQLGCNAM-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.22
Rot. Bonds8

About 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 144922844) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID144922844
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCCCOC1CCC2C3CCC(OCCCC(C)C)CC3OC2C1C
InChIInChI=1S/C22H40O3/c1-5-12-24-20-11-10-19-18-9-8-17(23-13-6-7-15(2)3)14-21(18)25-22(19)16(20)4/h15-22H,5-14H2,1-4H3
InChIKeyYXGJERFQLGCNAM-UHFFFAOYSA-N
XLogP5.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 146330950
4-(4-methylpentoxy)-N-propylcyclohexan-1-amine
CID 113414086
(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane
CID 126664173
1-bromo-3-(4-methylpentoxy)cyclobutane
CID 66345127
1-(4-ethylhexoxy)-4-methylcyclohexane
CID 123446750
1-bromo-2-(4-methylpentoxy)cyclopentane
CID 62109918
1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181708
6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 58122590
6-(3,4-dimethylcyclohexyl)oxy-N-methylhexan-2-amine
CID 64744748
3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 140708418
3-(6-methylheptoxy)azetidine
CID 165499663
4-methylpentoxy-oxo-propoxyphosphanium
CID 170366726

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 144922844) is 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.
What is the SMILES notation for 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is CCCOC1CCC2C3CCC(OCCCC(C)C)CC3OC2C1C.
What is the InChIKey of 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is YXGJERFQLGCNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-5-12-24-20-11-10-19-18-9-8-17(23-13-6-7-15(2)3)14-21(18)25-22(19)16(20)4/h15-22H,5-14H2,1-4H3.
What are the key properties of 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 352.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(4-methylpentoxy)-3-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 144922844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).