9-octadecylheptacosane-7,7-diol

C45H92O2 — CID 162176608

IUPAC9-octadecylheptacosane-7,7-diol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CC(O)(O)CCCCCC
InChIInChI=1S/C45H92O2/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(43-45(46,47)42-39-12-9-6-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44,46-47H,4-43H2,1-3H3
InChIKeyPWMNLPAYVRJEPL-UHFFFAOYSA-N
MW665.23 g/mol
LogP15.95
Rot. Bonds41

About 9-octadecylheptacosane-7,7-diol

9-octadecylheptacosane-7,7-diol (PubChem CID 162176608) has the molecular formula C45H92O2 and a molecular weight of 665.23 g/mol. Its IUPAC name is 9-octadecylheptacosane-7,7-diol.

Molecular Properties

Compound Name9-octadecylheptacosane-7,7-diol
PubChem CID162176608
Molecular FormulaC45H92O2
Molecular Weight665.23 g/mol
Exact Mass664.71
IUPAC Name9-octadecylheptacosane-7,7-diol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CC(O)(O)CCCCCC
InChIInChI=1S/C45H92O2/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(43-45(46,47)42-39-12-9-6-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44,46-47H,4-43H2,1-3H3
InChIKeyPWMNLPAYVRJEPL-UHFFFAOYSA-N
XLogP15.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.23
LogP ≤ 515.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

17-methyl-17,19-di(tetradecyl)pentatriacontane
CID 91342880
docosane-10,10-diol
CID 20528880
nonane-3,3-diol
CID 22472104
2-(methylamino)-4-octadecyldocosan-2-ol
CID 175450823
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2,2,22,22-tetramethyl-12-nonyltricosane
CID 150859167
10,10,12-trihydroxyoctadecanoic acid
CID 141036913
9-octyloctadecane
CID 54267850
8-pentylheptadecane
CID 90754347
13-pentylpentacosane
CID 91804884
17-pentadecyltritriacontane
CID 173257606
23-pentyloctatetracontane
CID 90998666

Frequently Asked Questions

What is the IUPAC name of 9-octadecylheptacosane-7,7-diol?
The IUPAC name of 9-octadecylheptacosane-7,7-diol (CID 162176608) is 9-octadecylheptacosane-7,7-diol.
What is the SMILES notation for 9-octadecylheptacosane-7,7-diol?
The canonical SMILES for 9-octadecylheptacosane-7,7-diol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CC(O)(O)CCCCCC.
What is the InChIKey of 9-octadecylheptacosane-7,7-diol?
The InChIKey is PWMNLPAYVRJEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92O2/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(43-45(46,47)42-39-12-9-6-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44,46-47H,4-43H2,1-3H3.
What are the key properties of 9-octadecylheptacosane-7,7-diol?
9-octadecylheptacosane-7,7-diol has a molecular weight of 665.23 g/mol, XLogP of 15.95, 41 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octadecylheptacosane-7,7-diol is sourced from PubChem (CID 162176608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).