5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol

C50H102O3 — CID 159449722

IUPAC5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol
SMILESCCCCCCCCCCC(=CCCCO)CCCCCCCCCC.CCCCCCCCCCC(O)(CCCCO)CCCCCCCCCC
InChIInChI=1S/C25H52O2.C25H50O/c1-3-5-7-9-11-13-15-17-21-25(27,23-19-20-24-26)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-21-25(23-19-20-24-26)22-18-16-14-12-10-8-6-4-2/h26-27H,3-24H2,1-2H3;23,26H,3-22,24H2,1-2H3
InChIKeyLTFGEZWZTJQRMQ-UHFFFAOYSA-N
MW751.36 g/mol
LogP16.69
Rot. Bonds43

About 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol

5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol (PubChem CID 159449722) has the molecular formula C50H102O3 and a molecular weight of 751.36 g/mol. Its IUPAC name is 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol.

Molecular Properties

Compound Name5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol
PubChem CID159449722
Molecular FormulaC50H102O3
Molecular Weight751.36 g/mol
Exact Mass750.78
IUPAC Name5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol
SMILESCCCCCCCCCCC(=CCCCO)CCCCCCCCCC.CCCCCCCCCCC(O)(CCCCO)CCCCCCCCCC
InChIInChI=1S/C25H52O2.C25H50O/c1-3-5-7-9-11-13-15-17-21-25(27,23-19-20-24-26)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-21-25(23-19-20-24-26)22-18-16-14-12-10-8-6-4-2/h26-27H,3-24H2,1-2H3;23,26H,3-22,24H2,1-2H3
InChIKeyLTFGEZWZTJQRMQ-UHFFFAOYSA-N
XLogP16.69
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.36
LogP ≤ 516.69
H-Bond Donors ≤ 53
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

(E)-6-butylpentadec-6-en-1-ol
CID 10265818
4-decyltetradecane-1,4-diol
CID 170650453
2-heptylhexane-1,2,6-triol
CID 22481106
12-propylpentadecane-1,12-diol
CID 146590856
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
(E)-2-pentylnon-2-en-1-ol
CID 87912407
5-butylicos-4-ene
CID 54084142
(E)-5-butyltridec-4-ene
CID 12531554
3-butyldecane-1,3-diol
CID 88924042
6-ethyltridec-6-ene
CID 123238287

Frequently Asked Questions

What is the IUPAC name of 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol?
The IUPAC name of 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol (CID 159449722) is 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol.
What is the SMILES notation for 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol?
The canonical SMILES for 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol is CCCCCCCCCCC(=CCCCO)CCCCCCCCCC.CCCCCCCCCCC(O)(CCCCO)CCCCCCCCCC.
What is the InChIKey of 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol?
The InChIKey is LTFGEZWZTJQRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2.C25H50O/c1-3-5-7-9-11-13-15-17-21-25(27,23-19-20-24-26)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-21-25(23-19-20-24-26)22-18-16-14-12-10-8-6-4-2/h26-27H,3-24H2,1-2H3;23,26H,3-22,24H2,1-2H3.
What are the key properties of 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol?
5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol has a molecular weight of 751.36 g/mol, XLogP of 16.69, 43 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylpentadecane-1,5-diol;5-decylpentadec-4-en-1-ol is sourced from PubChem (CID 159449722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).