3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid

C22H28O3 — CID 12971727

IUPAC3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid
SMILESCCCCC/C=C/CC(O)c1cccc2ccc(CCC(=O)O)cc12
InChIInChI=1S/C22H28O3/c1-2-3-4-5-6-7-11-21(23)19-10-8-9-18-14-12-17(16-20(18)19)13-15-22(24)25/h6-10,12,14,16,21,23H,2-5,11,13,15H2,1H3,(H,24,25)/b7-6+
InChIKeyIIPNQFXPFZPHOG-VOTSOKGWSA-N
MW340.46 g/mol
LogP5.42
Rot. Bonds10

About 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid

3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid (PubChem CID 12971727) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid
PubChem CID12971727
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid
SMILESCCCCC/C=C/CC(O)c1cccc2ccc(CCC(=O)O)cc12
InChIInChI=1S/C22H28O3/c1-2-3-4-5-6-7-11-21(23)19-10-8-9-18-14-12-17(16-20(18)19)13-15-22(24)25/h6-10,12,14,16,21,23H,2-5,11,13,15H2,1H3,(H,24,25)/b7-6+
InChIKeyIIPNQFXPFZPHOG-VOTSOKGWSA-N
XLogP5.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
CID 67708708
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
7-(2-phenylethyl)hexadec-9-enoic acid
CID 162961291
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid
CID 5283144
2-[(E)-henicos-13-enyl]naphthalene
CID 101307743
2-[(E)-hexadec-3-enyl]naphthalene
CID 101307554
2-[(E)-dodec-5-enyl]naphthalene
CID 101304407
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
3-octadec-7-enylbenzoic acid
CID 142668812
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid (CID 12971727) is 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid is CCCCC/C=C/CC(O)c1cccc2ccc(CCC(=O)O)cc12.
What is the InChIKey of 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid?
The InChIKey is IIPNQFXPFZPHOG-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H28O3/c1-2-3-4-5-6-7-11-21(23)19-10-8-9-18-14-12-17(16-20(18)19)13-15-22(24)25/h6-10,12,14,16,21,23H,2-5,11,13,15H2,1H3,(H,24,25)/b7-6+.
What are the key properties of 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid?
3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 12971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).