2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol

C43H72O3 — CID 14556936

IUPAC2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCC(CO)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C43H72O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-44H,11-16,19-20,23-24,27-28,31-34H2,1-10H3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+
InChIKeyXMJTYEFKPRULHO-RQZHECMVSA-N
MW637.05 g/mol
LogP12.67
Rot. Bonds26

About 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol

2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol (PubChem CID 14556936) has the molecular formula C43H72O3 and a molecular weight of 637.05 g/mol. Its IUPAC name is 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol.

Molecular Properties

Compound Name2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol
PubChem CID14556936
Molecular FormulaC43H72O3
Molecular Weight637.05 g/mol
Exact Mass636.55
IUPAC Name2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCC(CO)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C43H72O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-44H,11-16,19-20,23-24,27-28,31-34H2,1-10H3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+
InChIKeyXMJTYEFKPRULHO-RQZHECMVSA-N
XLogP12.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol with MolForge

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Related Compounds

3,7,11-trimethyldodeca-2,6,10-trienoxymethanol
CID 173478394
methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate
CID 10832732
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
CID 140578450
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
3-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenoxy)propane-1,2-diol
CID 118913633
1-(methoxymethoxy)-3,7-dimethylocta-2,6-diene
CID 3018010
(2R,3S)-4-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenoxy)butane-1,2,3-triol
CID 141426027
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(2Z)-3,7-dimethyl-1-prop-2-ynoxyocta-2,6-diene
CID 102264216

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol?
The IUPAC name of 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol (CID 14556936) is 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol.
What is the SMILES notation for 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol?
The canonical SMILES for 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCC(CO)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol?
The InChIKey is XMJTYEFKPRULHO-RQZHECMVSA-N. The full InChI is InChI=1S/C43H72O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-44H,11-16,19-20,23-24,27-28,31-34H2,1-10H3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+.
What are the key properties of 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol?
2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol has a molecular weight of 637.05 g/mol, XLogP of 12.67, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol is sourced from PubChem (CID 14556936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).