acetic acid;azane;2-dodec-1-enylbutanediamide

C18H37N3O4 — CID 174984546

IUPACacetic acid;azane;2-dodec-1-enylbutanediamide
SMILESCC(=O)O.CCCCCCCCCCC=CC(CC(N)=O)C(N)=O.N
InChIInChI=1S/C16H30N2O2.C2H4O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(18)20)13-15(17)19;1-2(3)4;/h11-12,14H,2-10,13H2,1H3,(H2,17,19)(H2,18,20);1H3,(H,3,4);1H3
InChIKeyVFYSSFLZUUSILF-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.30
Rot. Bonds13

About acetic acid;azane;2-dodec-1-enylbutanediamide

acetic acid;azane;2-dodec-1-enylbutanediamide (PubChem CID 174984546) has the molecular formula C18H37N3O4 and a molecular weight of 359.51 g/mol. Its IUPAC name is acetic acid;azane;2-dodec-1-enylbutanediamide.

Molecular Properties

Compound Nameacetic acid;azane;2-dodec-1-enylbutanediamide
PubChem CID174984546
Molecular FormulaC18H37N3O4
Molecular Weight359.51 g/mol
Exact Mass359.28
IUPAC Nameacetic acid;azane;2-dodec-1-enylbutanediamide
SMILESCC(=O)O.CCCCCCCCCCC=CC(CC(N)=O)C(N)=O.N
InChIInChI=1S/C16H30N2O2.C2H4O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(18)20)13-15(17)19;1-2(3)4;/h11-12,14H,2-10,13H2,1H3,(H2,17,19)(H2,18,20);1H3,(H,3,4);1H3
InChIKeyVFYSSFLZUUSILF-UHFFFAOYSA-N
XLogP3.30
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-pentadec-1-enylbutanediamide
CID 140575926
(E)-2-hexadecylicos-3-enamide
CID 87517477
2-dodec-1-enyl-N-(3-hydroxypropyl)butanediamide
CID 141484953
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide
CID 141484984
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
acetic acid;(E)-tetradec-7-ene
CID 174697247

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2-dodec-1-enylbutanediamide?
The IUPAC name of acetic acid;azane;2-dodec-1-enylbutanediamide (CID 174984546) is acetic acid;azane;2-dodec-1-enylbutanediamide.
What is the SMILES notation for acetic acid;azane;2-dodec-1-enylbutanediamide?
The canonical SMILES for acetic acid;azane;2-dodec-1-enylbutanediamide is CC(=O)O.CCCCCCCCCCC=CC(CC(N)=O)C(N)=O.N.
What is the InChIKey of acetic acid;azane;2-dodec-1-enylbutanediamide?
The InChIKey is VFYSSFLZUUSILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C2H4O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(18)20)13-15(17)19;1-2(3)4;/h11-12,14H,2-10,13H2,1H3,(H2,17,19)(H2,18,20);1H3,(H,3,4);1H3.
What are the key properties of acetic acid;azane;2-dodec-1-enylbutanediamide?
acetic acid;azane;2-dodec-1-enylbutanediamide has a molecular weight of 359.51 g/mol, XLogP of 3.30, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;2-dodec-1-enylbutanediamide is sourced from PubChem (CID 174984546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).