4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid

C57H110O9 — CID 139559536

IUPAC4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid
SMILESCCCCCCC(O)CCCCCCCCCC(CC(CC(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C57H110O9/c1-4-7-10-30-39-51(58)42-33-24-18-13-16-22-28-37-48(55(61)62)46-50(54(57(65)66)45-36-27-21-15-20-26-35-44-53(60)41-32-12-9-6-3)47-49(56(63)64)38-29-23-17-14-19-25-34-43-52(59)40-31-11-8-5-2/h48-54,58-60H,4-47H2,1-3H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyCCHMZTCVVVDOLJ-UHFFFAOYSA-N
MW939.50 g/mol
LogP16.01
Rot. Bonds53

About 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid

4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid (PubChem CID 139559536) has the molecular formula C57H110O9 and a molecular weight of 939.50 g/mol. Its IUPAC name is 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid.

Molecular Properties

Compound Name4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid
PubChem CID139559536
Molecular FormulaC57H110O9
Molecular Weight939.50 g/mol
Exact Mass938.81
IUPAC Name4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid
SMILESCCCCCCC(O)CCCCCCCCCC(CC(CC(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C57H110O9/c1-4-7-10-30-39-51(58)42-33-24-18-13-16-22-28-37-48(55(61)62)46-50(54(57(65)66)45-36-27-21-15-20-26-35-44-53(60)41-32-12-9-6-3)47-49(56(63)64)38-29-23-17-14-19-25-34-43-52(59)40-31-11-8-5-2/h48-54,58-60H,4-47H2,1-3H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyCCHMZTCVVVDOLJ-UHFFFAOYSA-N
XLogP16.01
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.50
LogP ≤ 516.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
5-hydroxy-2-octylundecanoic acid
CID 57125761
2-dodecyl-14-hydroxyicosanoic acid
CID 87612369
2-(10-hydroxyhexadecyl)hexacosanoic acid
CID 87612746
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2,6-bis(10-hydroxyhexadecyl)-3-methylheptanedioic acid
CID 175957333
12-hydroxy-2-(hydroxymethyl)octadecanoic acid
CID 162814752
2-(2,2-dihydroxyethyl)icosanoic acid
CID 20685247
octadecane-1,1,9,10,12-pentacarboxylic acid
CID 88656540
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-7-ylhexadecanoic acid
CID 57023250

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid?
The IUPAC name of 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid (CID 139559536) is 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid.
What is the SMILES notation for 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid?
The canonical SMILES for 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid is CCCCCCC(O)CCCCCCCCCC(CC(CC(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(CCCCCCCCCC(O)CCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid?
The InChIKey is CCHMZTCVVVDOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O9/c1-4-7-10-30-39-51(58)42-33-24-18-13-16-22-28-37-48(55(61)62)46-50(54(57(65)66)45-36-27-21-15-20-26-35-44-53(60)41-32-12-9-6-3)47-49(56(63)64)38-29-23-17-14-19-25-34-43-52(59)40-31-11-8-5-2/h48-54,58-60H,4-47H2,1-3H3,(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid?
4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid has a molecular weight of 939.50 g/mol, XLogP of 16.01, 53 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid is sourced from PubChem (CID 139559536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).