8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid

C19H26O4 — CID 11645813

IUPAC8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
SMILESCCCCCOc1ccccc1C(O)CC#CCCCC(=O)O
InChIInChI=1S/C19H26O4/c1-2-3-10-15-23-18-13-9-8-11-16(18)17(20)12-6-4-5-7-14-19(21)22/h8-9,11,13,17,20H,2-3,5,7,10,12,14-15H2,1H3,(H,21,22)
InChIKeyIDMNIAMGOMKQFB-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.94
Rot. Bonds10

About 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid

8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid (PubChem CID 11645813) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid.

Molecular Properties

Compound Name8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
PubChem CID11645813
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
SMILESCCCCCOc1ccccc1C(O)CC#CCCCC(=O)O
InChIInChI=1S/C19H26O4/c1-2-3-10-15-23-18-13-9-8-11-16(18)17(20)12-6-4-5-7-14-19(21)22/h8-9,11,13,17,20H,2-3,5,7,10,12,14-15H2,1H3,(H,21,22)
InChIKeyIDMNIAMGOMKQFB-UHFFFAOYSA-N
XLogP3.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid
CID 129010635
sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
CID 23684920
8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
CID 91936589
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
2-amino-1-(2-hexoxyphenyl)ethanol
CID 102543640
(1R)-2-amino-1-(2-hexoxyphenyl)ethanol
CID 124500421
methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate
CID 11669503
1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid?
The IUPAC name of 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid (CID 11645813) is 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid.
What is the SMILES notation for 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid?
The canonical SMILES for 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid is CCCCCOc1ccccc1C(O)CC#CCCCC(=O)O.
What is the InChIKey of 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid?
The InChIKey is IDMNIAMGOMKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-3-10-15-23-18-13-9-8-11-16(18)17(20)12-6-4-5-7-14-19(21)22/h8-9,11,13,17,20H,2-3,5,7,10,12,14-15H2,1H3,(H,21,22).
What are the key properties of 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid?
8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid has a molecular weight of 318.41 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid is sourced from PubChem (CID 11645813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).