3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid

C22H38O9 — CID 87327032

IUPAC3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid
SMILESCCCCC(O)CC(=O)OC(CCC)CC(=O)OC(CC)CC(=O)OC(C)CC(=O)O
InChIInChI=1S/C22H38O9/c1-5-8-10-16(23)12-20(26)31-18(9-6-2)14-22(28)30-17(7-3)13-21(27)29-15(4)11-19(24)25/h15-18,23H,5-14H2,1-4H3,(H,24,25)
InChIKeyPMGGCPNLRCBMGX-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.15
Rot. Bonds17

About 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid

3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid (PubChem CID 87327032) has the molecular formula C22H38O9 and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid
PubChem CID87327032
Molecular FormulaC22H38O9
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC Name3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid
SMILESCCCCC(O)CC(=O)OC(CCC)CC(=O)OC(CC)CC(=O)OC(C)CC(=O)O
InChIInChI=1S/C22H38O9/c1-5-8-10-16(23)12-20(26)31-18(9-6-2)14-22(28)30-17(7-3)13-21(27)29-15(4)11-19(24)25/h15-18,23H,5-14H2,1-4H3,(H,24,25)
InChIKeyPMGGCPNLRCBMGX-UHFFFAOYSA-N
XLogP3.15
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
butan-2-yl 3-hydroxynonanoate
CID 3021445
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
CID 102404184
3-dodecanoyloxyhexanoic acid
CID 171117373
3-heptadecanoyloxyhexanoic acid
CID 171117383
(3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
CID 162945086
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid?
The IUPAC name of 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid (CID 87327032) is 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid.
What is the SMILES notation for 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid?
The canonical SMILES for 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid is CCCCC(O)CC(=O)OC(CCC)CC(=O)OC(CC)CC(=O)OC(C)CC(=O)O.
What is the InChIKey of 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid?
The InChIKey is PMGGCPNLRCBMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O9/c1-5-8-10-16(23)12-20(26)31-18(9-6-2)14-22(28)30-17(7-3)13-21(27)29-15(4)11-19(24)25/h15-18,23H,5-14H2,1-4H3,(H,24,25).
What are the key properties of 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid?
3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid has a molecular weight of 446.54 g/mol, XLogP of 3.15, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid is sourced from PubChem (CID 87327032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).