bis(3,7-dimethyloct-6-enoxy)methanediol

C21H40O4 — CID 18544976

IUPACbis(3,7-dimethyloct-6-enoxy)methanediol
SMILESCC(C)=CCCC(C)CCOC(O)(O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H40O4/c1-17(2)9-7-11-19(5)13-15-24-21(22,23)25-16-14-20(6)12-8-10-18(3)4/h9-10,19-20,22-23H,7-8,11-16H2,1-6H3
InChIKeyBSVNSFQVDLZEOY-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.16
Rot. Bonds14

About bis(3,7-dimethyloct-6-enoxy)methanediol

bis(3,7-dimethyloct-6-enoxy)methanediol (PubChem CID 18544976) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is bis(3,7-dimethyloct-6-enoxy)methanediol.

Molecular Properties

Compound Namebis(3,7-dimethyloct-6-enoxy)methanediol
PubChem CID18544976
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namebis(3,7-dimethyloct-6-enoxy)methanediol
SMILESCC(C)=CCCC(C)CCOC(O)(O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H40O4/c1-17(2)9-7-11-19(5)13-15-24-21(22,23)25-16-14-20(6)12-8-10-18(3)4/h9-10,19-20,22-23H,7-8,11-16H2,1-6H3
InChIKeyBSVNSFQVDLZEOY-UHFFFAOYSA-N
XLogP5.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(6S)-2,6-dimethyl-8-(2-methylpropoxy)oct-2-ene
CID 173253621
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
(6R)-8,8-bis[(3R)-3,7-dimethyloct-6-enoxy]-2,6-dimethyloct-2-ene
CID 87863892
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
2-(3,7-dimethyloct-6-enoxy)pyrimidine
CID 139618937
(2Z)-1,1-bis[(3S)-3,7-dimethyloct-6-enoxy]-3,7-dimethylocta-2,6-diene
CID 87864001
tert-butyl-(3,7-dimethyloct-6-enylperoxy)-dimethylsilane
CID 132553745
CID 173125400
CID 173125400
(6S)-8-bromo-2,6-dimethyloct-2-ene
CID 10900106
(6S)-8-bromo-2,6-dimethyloct-2-ene;8-bromo-2,6-dimethyloct-2-ene
CID 131736485
5,9-dimethyldeca-1,8-diene
CID 12578605

Frequently Asked Questions

What is the IUPAC name of bis(3,7-dimethyloct-6-enoxy)methanediol?
The IUPAC name of bis(3,7-dimethyloct-6-enoxy)methanediol (CID 18544976) is bis(3,7-dimethyloct-6-enoxy)methanediol.
What is the SMILES notation for bis(3,7-dimethyloct-6-enoxy)methanediol?
The canonical SMILES for bis(3,7-dimethyloct-6-enoxy)methanediol is CC(C)=CCCC(C)CCOC(O)(O)OCCC(C)CCC=C(C)C.
What is the InChIKey of bis(3,7-dimethyloct-6-enoxy)methanediol?
The InChIKey is BSVNSFQVDLZEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-17(2)9-7-11-19(5)13-15-24-21(22,23)25-16-14-20(6)12-8-10-18(3)4/h9-10,19-20,22-23H,7-8,11-16H2,1-6H3.
What are the key properties of bis(3,7-dimethyloct-6-enoxy)methanediol?
bis(3,7-dimethyloct-6-enoxy)methanediol has a molecular weight of 356.55 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,7-dimethyloct-6-enoxy)methanediol is sourced from PubChem (CID 18544976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).