dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate

C27H43NO3 — CID 91719313

IUPACdodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-13-22-31-27(30)21-15-20-26(29)28-25-19-14-17-23-16-11-12-18-24(23)25/h11-12,16,18,25H,2-10,13-15,17,19-22H2,1H3,(H,28,29)
InChIKeyJPMSLDUCTYXNDJ-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.81
Rot. Bonds16

About dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate

dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate (PubChem CID 91719313) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate.

Molecular Properties

Compound Namedodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate
PubChem CID91719313
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Namedodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-13-22-31-27(30)21-15-20-26(29)28-25-19-14-17-23-16-11-12-18-24(23)25/h11-12,16,18,25H,2-10,13-15,17,19-22H2,1H3,(H,28,29)
InChIKeyJPMSLDUCTYXNDJ-UHFFFAOYSA-N
XLogP6.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]dodecanamide
CID 23624795
ethyl 4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
CID 7837641
N-[(1S)-2,3-dihydro-1H-inden-1-yl]dodecanamide
CID 23624796
butyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 60680631
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-phenoxybutanoate
CID 7185712
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 103601650
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 4877490
4-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 54924290
4-(4-acetylphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 2125241
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate
CID 2585306
4-(2-methoxyethoxy)-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95293549
3-(2-ethoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8015031

Frequently Asked Questions

What is the IUPAC name of dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate?
The IUPAC name of dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate (CID 91719313) is dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate.
What is the SMILES notation for dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate?
The canonical SMILES for dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate is CCCCCCCCCCCCOC(=O)CCCC(=O)NC1CCCc2ccccc21.
What is the InChIKey of dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate?
The InChIKey is JPMSLDUCTYXNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-13-22-31-27(30)21-15-20-26(29)28-25-19-14-17-23-16-11-12-18-24(23)25/h11-12,16,18,25H,2-10,13-15,17,19-22H2,1H3,(H,28,29).
What are the key properties of dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate?
dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate has a molecular weight of 429.65 g/mol, XLogP of 6.81, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate is sourced from PubChem (CID 91719313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).