3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C18H29NO3 — CID 82036806

IUPAC3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCCCCCCCNC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-12-19-17(20)15-13-8-10-14(11-9-13)16(15)18(21)22/h8,10,13-16H,2-7,9,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyWFOXPIOMAVYHHT-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.38
Rot. Bonds9

About 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 82036806) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID82036806
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCCCCCCCNC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-12-19-17(20)15-13-8-10-14(11-9-13)16(15)18(21)22/h8,10,13-16H,2-7,9,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyWFOXPIOMAVYHHT-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.38
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

(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
CID 92527499
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2053692
(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879758
(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52949195
(1S,2R,3S,4S)-3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98291514
(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100705260
(1R,2S,3S,4R)-3-(decylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719047
(1S,2R,3S,4R)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40537748
(1R,2R,3S,4S)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709142

Frequently Asked Questions

What is the IUPAC name of 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 82036806) is 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCCCCCCCNC(=O)C1C2C=CC(CC2)C1C(=O)O.
What is the InChIKey of 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is WFOXPIOMAVYHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-12-19-17(20)15-13-8-10-14(11-9-13)16(15)18(21)22/h8,10,13-16H,2-7,9,11-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 307.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 82036806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).