3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene

C29H44O2 — CID 3020316

IUPAC3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene
SMILESC=CC(C)(CCC=C(C)C)OC(CCc1ccccc1)OC(C)(C=C)CCC=C(C)C
InChIInChI=1S/C29H44O2/c1-9-28(7,22-14-16-24(3)4)30-27(21-20-26-18-12-11-13-19-26)31-29(8,10-2)23-15-17-25(5)6/h9-13,16-19,27H,1-2,14-15,20-23H2,3-8H3
InChIKeyAKQBPDWFCDLKKL-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.36
Rot. Bonds15

About 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene

3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene (PubChem CID 3020316) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene.

Molecular Properties

Compound Name3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene
PubChem CID3020316
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene
SMILESC=CC(C)(CCC=C(C)C)OC(CCc1ccccc1)OC(C)(C=C)CCC=C(C)C
InChIInChI=1S/C29H44O2/c1-9-28(7,22-14-16-24(3)4)30-27(21-20-26-18-12-11-13-19-26)31-29(8,10-2)23-15-17-25(5)6/h9-13,16-19,27H,1-2,14-15,20-23H2,3-8H3
InChIKeyAKQBPDWFCDLKKL-UHFFFAOYSA-N
XLogP8.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.36
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'}

Analyze 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene
CID 87863923
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
CID 175834333
(2E)-1-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 87863906
2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde
CID 175454795
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
(3-methoxy-4,4-dimethylhex-5-enyl)benzene
CID 13449105
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
(5E)-6,10-dimethyl-1-phenylundeca-5,9-dien-4-ol
CID 71663930
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
(4S,5S)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
CID 10053484

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene?
The IUPAC name of 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene (CID 3020316) is 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene.
What is the SMILES notation for 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene?
The canonical SMILES for 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene is C=CC(C)(CCC=C(C)C)OC(CCc1ccccc1)OC(C)(C=C)CCC=C(C)C.
What is the InChIKey of 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene?
The InChIKey is AKQBPDWFCDLKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2/c1-9-28(7,22-14-16-24(3)4)30-27(21-20-26-18-12-11-13-19-26)31-29(8,10-2)23-15-17-25(5)6/h9-13,16-19,27H,1-2,14-15,20-23H2,3-8H3.
What are the key properties of 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene?
3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene has a molecular weight of 424.67 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene is sourced from PubChem (CID 3020316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).