2-(3-acetamidopropyl)dodecanoate

C17H32NO3- — CID 21259260

IUPAC2-(3-acetamidopropyl)dodecanoate
SMILESCCCCCCCCCCC(CCCNC(C)=O)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-12-16(17(20)21)13-11-14-18-15(2)19/h16H,3-14H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyPVQBOWUEIMKHSI-UHFFFAOYSA-M
MW298.45 g/mol
LogP2.80
Rot. Bonds14

About 2-(3-acetamidopropyl)dodecanoate

2-(3-acetamidopropyl)dodecanoate (PubChem CID 21259260) has the molecular formula C17H32NO3- and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-(3-acetamidopropyl)dodecanoate.

Molecular Properties

Compound Name2-(3-acetamidopropyl)dodecanoate
PubChem CID21259260
Molecular FormulaC17H32NO3-
Molecular Weight298.45 g/mol
Exact Mass298.24
IUPAC Name2-(3-acetamidopropyl)dodecanoate
SMILESCCCCCCCCCCC(CCCNC(C)=O)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-12-16(17(20)21)13-11-14-18-15(2)19/h16H,3-14H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChIKeyPVQBOWUEIMKHSI-UHFFFAOYSA-M
XLogP2.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.80
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

2-(3-acetamidopropyl)dodecanoic acid
CID 21259261
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
magnesium bis(2-propyldodecanoate)
CID 21393972
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
N-pentadecylacetamide
CID 12009452
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
3-(3-acetamidopropyl)undecanoic acid
CID 21259482
lithium 2-ethyloctanoate
CID 155386691
N-octadecyl-2-octylicosanamide
CID 154636535
potassium 2-ethyldodecanoate
CID 90238812

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopropyl)dodecanoate?
The IUPAC name of 2-(3-acetamidopropyl)dodecanoate (CID 21259260) is 2-(3-acetamidopropyl)dodecanoate.
What is the SMILES notation for 2-(3-acetamidopropyl)dodecanoate?
The canonical SMILES for 2-(3-acetamidopropyl)dodecanoate is CCCCCCCCCCC(CCCNC(C)=O)C(=O)[O-].
What is the InChIKey of 2-(3-acetamidopropyl)dodecanoate?
The InChIKey is PVQBOWUEIMKHSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-12-16(17(20)21)13-11-14-18-15(2)19/h16H,3-14H2,1-2H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-(3-acetamidopropyl)dodecanoate?
2-(3-acetamidopropyl)dodecanoate has a molecular weight of 298.45 g/mol, XLogP of 2.80, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropyl)dodecanoate is sourced from PubChem (CID 21259260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).