CID 131887558

C14H25NNaO3 — CID 131887558

IUPAC—
SMILESC=CC(=O)NCCCCCCCCCCC(=O)O.[Na]
InChIInChI=1S/C14H25NO3.Na/c1-2-13(16)15-12-10-8-6-4-3-5-7-9-11-14(17)18;/h2H,1,3-12H2,(H,15,16)(H,17,18);
InChIKeyYIEDPOUBIHOQDD-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.50
Rot. Bonds12

About CID 131887558

CID 131887558 (PubChem CID 131887558) has the molecular formula C14H25NNaO3 and a molecular weight of 278.35 g/mol.

Molecular Properties

Compound NameCID 131887558
PubChem CID131887558
Molecular FormulaC14H25NNaO3
Molecular Weight278.35 g/mol
Exact Mass278.17
IUPAC Name—
SMILESC=CC(=O)NCCCCCCCCCCC(=O)O.[Na]
InChIInChI=1S/C14H25NO3.Na/c1-2-13(16)15-12-10-8-6-4-3-5-7-9-11-14(17)18;/h2H,1,3-12H2,(H,15,16)(H,17,18);
InChIKeyYIEDPOUBIHOQDD-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
carbonic acid;N-hexylprop-2-enamide
CID 22445987
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 172711570
N-heptadecylprop-2-enamide
CID 20727742

Frequently Asked Questions

What is the IUPAC name of CID 131887558?
The IUPAC name of CID 131887558 (CID 131887558) is not available.
What is the SMILES notation for CID 131887558?
The canonical SMILES for CID 131887558 is C=CC(=O)NCCCCCCCCCCC(=O)O.[Na].
What is the InChIKey of CID 131887558?
The InChIKey is YIEDPOUBIHOQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3.Na/c1-2-13(16)15-12-10-8-6-4-3-5-7-9-11-14(17)18;/h2H,1,3-12H2,(H,15,16)(H,17,18);.
What are the key properties of CID 131887558?
CID 131887558 has a molecular weight of 278.35 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131887558 is sourced from PubChem (CID 131887558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).