(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid

C22H24O2 — CID 10041696

IUPAC(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid
SMILESCC(C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C22H24O2/c1-17(10-5-4-8-15-22(2,3)21(23)24)16-19-13-9-12-18-11-6-7-14-20(18)19/h4-7,9,11-14,17H,10,16H2,1-3H3,(H,23,24)/b5-4+
InChIKeyJOEBXYQEKIJGDH-SNAWJCMRSA-N
MW320.43 g/mol
LogP5.08
Rot. Bonds5

About (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid

(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid (PubChem CID 10041696) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid.

Molecular Properties

Compound Name(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid
PubChem CID10041696
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid
SMILESCC(C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C22H24O2/c1-17(10-5-4-8-15-22(2,3)21(23)24)16-19-13-9-12-18-11-6-7-14-20(18)19/h4-7,9,11-14,17H,10,16H2,1-3H3,(H,23,24)/b5-4+
InChIKeyJOEBXYQEKIJGDH-SNAWJCMRSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2,8-dimethyl-9-naphthalen-1-ylnon-5-en-3-yn-2-yl]-trimethylazanium iodide
CID 10479415
(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid
CID 87605436
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
(2R)-2-methyl-3-naphthalen-1-ylpropan-1-amine
CID 37134613
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218
tert-butyl N-(2-formyl-3-naphthalen-1-ylpropyl)carbamate
CID 86775757
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
5,5-dimethyl-1-naphthalen-1-ylhexan-2-ol
CID 105091563
[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride
CID 11324905
azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 87544603

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid?
The IUPAC name of (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid (CID 10041696) is (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid.
What is the SMILES notation for (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid?
The canonical SMILES for (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid is CC(C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12.
What is the InChIKey of (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid?
The InChIKey is JOEBXYQEKIJGDH-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H24O2/c1-17(10-5-4-8-15-22(2,3)21(23)24)16-19-13-9-12-18-11-6-7-14-20(18)19/h4-7,9,11-14,17H,10,16H2,1-3H3,(H,23,24)/b5-4+.
What are the key properties of (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid?
(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid has a molecular weight of 320.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid is sourced from PubChem (CID 10041696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).