3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C25H43NO3 — CID 58722608

IUPAC3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C25H43NO3/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)24(27)22-20-15-16-21(19-20)23(22)25(28)29/h15-16,20-23H,3-14,17-19H2,1-2H3,(H,28,29)
InChIKeyJUGQZTMEWSVIJB-UHFFFAOYSA-N
MW405.62 g/mol
LogP6.06
Rot. Bonds16

About 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 58722608) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID58722608
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Name3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C25H43NO3/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)24(27)22-20-15-16-21(19-20)23(22)25(28)29/h15-16,20-23H,3-14,17-19H2,1-2H3,(H,28,29)
InChIKeyJUGQZTMEWSVIJB-UHFFFAOYSA-N
XLogP6.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
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,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
3-[butyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60950043
(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
(1R,2S,3R,4R)-2-N,2-N,3-N,3-N-tetrapropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 98532727
3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 68828286
(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98618799
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43269308
3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54876354
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305

Frequently Asked Questions

What is the IUPAC name of 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 58722608) is 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCCCCN(CCCCCCCC)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JUGQZTMEWSVIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO3/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)24(27)22-20-15-16-21(19-20)23(22)25(28)29/h15-16,20-23H,3-14,17-19H2,1-2H3,(H,28,29).
What are the key properties of 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 405.62 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 58722608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).