dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide

C31H60N2O4 — CID 70017532

IUPACdodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide
SMILESCCCCCCCCCCCC(=O)NC1CCC(C(N)=O)CC1.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H36N2O2.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-18(22)21-17-14-12-16(13-15-17)19(20)23;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h16-17H,2-15H2,1H3,(H2,20,23)(H,21,22);2-11H2,1H3,(H,13,14)
InChIKeyKMOWNRNHECZXBP-UHFFFAOYSA-N
MW524.83 g/mol
LogP8.06
Rot. Bonds22

About dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide

dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide (PubChem CID 70017532) has the molecular formula C31H60N2O4 and a molecular weight of 524.83 g/mol. Its IUPAC name is dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namedodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide
PubChem CID70017532
Molecular FormulaC31H60N2O4
Molecular Weight524.83 g/mol
Exact Mass524.46
IUPAC Namedodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide
SMILESCCCCCCCCCCCC(=O)NC1CCC(C(N)=O)CC1.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H36N2O2.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-18(22)21-17-14-12-16(13-15-17)19(20)23;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h16-17H,2-15H2,1H3,(H2,20,23)(H,21,22);2-11H2,1H3,(H,13,14)
InChIKeyKMOWNRNHECZXBP-UHFFFAOYSA-N
XLogP8.06
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 106320393
3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 66030150
4-(5-bromopentanoylamino)cyclohexane-1-carboxamide
CID 107908592
N-(4-hydroxycyclohexyl)dodecanamide
CID 61380713
N-cyclobutylhexadecanamide
CID 67041463
N-cyclobutylicosanamide
CID 10384249
methyl 4-(hexanoylamino)cyclohexane-1-carboxylate
CID 112689997
N-cyclohexyltetradecanamide
CID 10244853
N-cycloheptylnonanamide
CID 5045141
N,N'-dicyclopropyldecanediamide
CID 4668836
N-(3-methylcyclopentyl)dodecanamide
CID 114549665
ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate
CID 60728078

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide?
The IUPAC name of dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide (CID 70017532) is dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide is CCCCCCCCCCCC(=O)NC1CCC(C(N)=O)CC1.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide?
The InChIKey is KMOWNRNHECZXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-18(22)21-17-14-12-16(13-15-17)19(20)23;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h16-17H,2-15H2,1H3,(H2,20,23)(H,21,22);2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide?
dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide has a molecular weight of 524.83 g/mol, XLogP of 8.06, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 70017532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).