2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol

C30H56O3 — CID 167376520

IUPAC2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol
SMILESC=CC(=C)CCC(O)C(C)(C)OCCC(C)CCCC(C)(C)OCCC(C)CCC=C(C)C
InChIInChI=1S/C30H56O3/c1-11-25(4)17-18-28(31)30(9,10)33-23-20-27(6)16-13-21-29(7,8)32-22-19-26(5)15-12-14-24(2)3/h11,14,26-28,31H,1,4,12-13,15-23H2,2-3,5-10H3
InChIKeyPJDJFKOZPXSJPQ-UHFFFAOYSA-N
MW464.78 g/mol
LogP8.43
Rot. Bonds20

About 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol

2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol (PubChem CID 167376520) has the molecular formula C30H56O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol.

Molecular Properties

Compound Name2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol
PubChem CID167376520
Molecular FormulaC30H56O3
Molecular Weight464.78 g/mol
Exact Mass464.42
IUPAC Name2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol
SMILESC=CC(=C)CCC(O)C(C)(C)OCCC(C)CCCC(C)(C)OCCC(C)CCC=C(C)C
InChIInChI=1S/C30H56O3/c1-11-25(4)17-18-28(31)30(9,10)33-23-20-27(6)16-13-21-29(7,8)32-22-19-26(5)15-12-14-24(2)3/h11,14,26-28,31H,1,4,12-13,15-23H2,2-3,5-10H3
InChIKeyPJDJFKOZPXSJPQ-UHFFFAOYSA-N
XLogP8.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol with MolForge

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Related Compounds

2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-phenylethanol
CID 167376522
bis(3,7-dimethyloct-6-enoxy)methanediol
CID 18544976
10-[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxy-2,6-dimethyldec-1-ene
CID 162304034
2,6,10-trimethylundec-2-ene
CID 14805750
7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
CID 155653781
7-[6-(8-hydroxy-2,6-dimethyloctan-2-yl)oxyhexoxy]-3,7-dimethyloctan-1-ol;7-(6-hydroxyhexoxy)-3,7-dimethyloctan-1-ol;7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
CID 159888047
2,6,10,13-tetramethyltetradec-2-ene
CID 58292520
5,9-dimethyldeca-1,8-diene
CID 12578605
(6S)-2,6-dimethyl-8-(2-methylpropoxy)oct-2-ene
CID 173253621
7-methyl-3-methylideneocta-1,6-diene
CID 173118544
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol?
The IUPAC name of 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol (CID 167376520) is 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol.
What is the SMILES notation for 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol?
The canonical SMILES for 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol is C=CC(=C)CCC(O)C(C)(C)OCCC(C)CCCC(C)(C)OCCC(C)CCC=C(C)C.
What is the InChIKey of 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol?
The InChIKey is PJDJFKOZPXSJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O3/c1-11-25(4)17-18-28(31)30(9,10)33-23-20-27(6)16-13-21-29(7,8)32-22-19-26(5)15-12-14-24(2)3/h11,14,26-28,31H,1,4,12-13,15-23H2,2-3,5-10H3.
What are the key properties of 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol?
2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol has a molecular weight of 464.78 g/mol, XLogP of 8.43, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-methyl-6-methylideneoct-7-en-3-ol is sourced from PubChem (CID 167376520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).