5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid

C24H48O5 — CID 87317009

IUPAC5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)C(CO)OCCCCC(=O)O
InChIInChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(26)23(21-25)29-20-17-16-19-24(27)28/h22-23,25-26H,2-21H2,1H3,(H,27,28)
InChIKeyPZBBJHDKMQWWSW-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.85
Rot. Bonds23

About 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid

5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid (PubChem CID 87317009) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
PubChem CID87317009
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)C(CO)OCCCCC(=O)O
InChIInChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(26)23(21-25)29-20-17-16-19-24(27)28/h22-23,25-26H,2-21H2,1H3,(H,27,28)
InChIKeyPZBBJHDKMQWWSW-UHFFFAOYSA-N
XLogP5.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
octanoic acid;tridecane-1,2,3-triol
CID 162007847
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
15-tetradecoxyoctacosanoic acid
CID 123678388
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756
(2S)-2-hex-5-enoxypentadecane-1,3-diol
CID 87317307
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
5,6-dihydroxyoctadecanoic acid
CID 5282926
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
decane-1,2-diol;decanoic acid
CID 174865520
3-dodecoxypentadecane-1,2-diol
CID 87070951
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid?
The IUPAC name of 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid (CID 87317009) is 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid.
What is the SMILES notation for 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid?
The canonical SMILES for 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid is CCCCCCCCCCCCCCCCC(O)C(CO)OCCCCC(=O)O.
What is the InChIKey of 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid?
The InChIKey is PZBBJHDKMQWWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(26)23(21-25)29-20-17-16-19-24(27)28/h22-23,25-26H,2-21H2,1H3,(H,27,28).
What are the key properties of 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid?
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid has a molecular weight of 416.64 g/mol, XLogP of 5.85, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid is sourced from PubChem (CID 87317009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).