9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid

C47H92O5 — CID 172740616

IUPAC9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
SMILESCCCCCCCC(CCCCCCC)C(CCCCCCC(O)CCCCCCC(C(=O)O)C(CCCCCCC)CCCCCCC)C(=O)O
InChIInChI=1S/C47H92O5/c1-5-9-13-17-25-33-41(34-26-18-14-10-6-2)44(46(49)50)39-31-23-21-29-37-43(48)38-30-22-24-32-40-45(47(51)52)42(35-27-19-15-11-7-3)36-28-20-16-12-8-4/h41-45,48H,5-40H2,1-4H3,(H,49,50)(H,51,52)
InChIKeyJAUWHSUSYWKABV-UHFFFAOYSA-N
MW737.25 g/mol
LogP15.10
Rot. Bonds42

About 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid

9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid (PubChem CID 172740616) has the molecular formula C47H92O5 and a molecular weight of 737.25 g/mol. Its IUPAC name is 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid.

Molecular Properties

Compound Name9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
PubChem CID172740616
Molecular FormulaC47H92O5
Molecular Weight737.25 g/mol
Exact Mass736.69
IUPAC Name9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
SMILESCCCCCCCC(CCCCCCC)C(CCCCCCC(O)CCCCCCC(C(=O)O)C(CCCCCCC)CCCCCCC)C(=O)O
InChIInChI=1S/C47H92O5/c1-5-9-13-17-25-33-41(34-26-18-14-10-6-2)44(46(49)50)39-31-23-21-29-37-43(48)38-30-22-24-32-40-45(47(51)52)42(35-27-19-15-11-7-3)36-28-20-16-12-8-4/h41-45,48H,5-40H2,1-4H3,(H,49,50)(H,51,52)
InChIKeyJAUWHSUSYWKABV-UHFFFAOYSA-N
XLogP15.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.25
LogP ≤ 515.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid
CID 139559536
2-(6-bromohexyl)-3-octylundecanoic acid
CID 172859038
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
octadecane-8,11-diol
CID 101412726
5-hydroxy-2-octylundecanoic acid
CID 57125761

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid?
The IUPAC name of 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid (CID 172740616) is 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid.
What is the SMILES notation for 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid?
The canonical SMILES for 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid is CCCCCCCC(CCCCCCC)C(CCCCCCC(O)CCCCCCC(C(=O)O)C(CCCCCCC)CCCCCCC)C(=O)O.
What is the InChIKey of 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid?
The InChIKey is JAUWHSUSYWKABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92O5/c1-5-9-13-17-25-33-41(34-26-18-14-10-6-2)44(46(49)50)39-31-23-21-29-37-43(48)38-30-22-24-32-40-45(47(51)52)42(35-27-19-15-11-7-3)36-28-20-16-12-8-4/h41-45,48H,5-40H2,1-4H3,(H,49,50)(H,51,52).
What are the key properties of 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid?
9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid has a molecular weight of 737.25 g/mol, XLogP of 15.10, 42 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid is sourced from PubChem (CID 172740616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).