dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol

C80H162O3 — CID 174793085

IUPACdodecakis(hex-1-ene);3-pentoxypropane-1,2-diol
SMILESC=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.CCCCCOCC(O)CO
InChIInChI=1S/C8H18O3.12C6H12/c1-2-3-4-5-11-7-8(10)6-9;12*1-3-5-6-4-2/h8-10H,2-7H2,1H3;12*3H,1,4-6H2,2H3
InChIKeySBWTYWWTPWGQDM-UHFFFAOYSA-N
MW1172.17 g/mol
LogP28.90
Rot. Bonds43

About dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol

dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol (PubChem CID 174793085) has the molecular formula C80H162O3 and a molecular weight of 1172.17 g/mol. Its IUPAC name is dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol.

Molecular Properties

Compound Namedodecakis(hex-1-ene);3-pentoxypropane-1,2-diol
PubChem CID174793085
Molecular FormulaC80H162O3
Molecular Weight1172.17 g/mol
Exact Mass1171.25
IUPAC Namedodecakis(hex-1-ene);3-pentoxypropane-1,2-diol
SMILESC=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.CCCCCOCC(O)CO
InChIInChI=1S/C8H18O3.12C6H12/c1-2-3-4-5-11-7-8(10)6-9;12*1-3-5-6-4-2/h8-10H,2-7H2,1H3;12*3H,1,4-6H2,2H3
InChIKeySBWTYWWTPWGQDM-UHFFFAOYSA-N
XLogP28.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.17
LogP ≤ 528.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
CID 126713587
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577

Frequently Asked Questions

What is the IUPAC name of dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol?
The IUPAC name of dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol (CID 174793085) is dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol.
What is the SMILES notation for dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol?
The canonical SMILES for dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol is C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.C=CCCCC.CCCCCOCC(O)CO.
What is the InChIKey of dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol?
The InChIKey is SBWTYWWTPWGQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3.12C6H12/c1-2-3-4-5-11-7-8(10)6-9;12*1-3-5-6-4-2/h8-10H,2-7H2,1H3;12*3H,1,4-6H2,2H3.
What are the key properties of dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol?
dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol has a molecular weight of 1172.17 g/mol, XLogP of 28.90, 43 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol is sourced from PubChem (CID 174793085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).