hexadecanoic acid;2-methylidenebutanamide

C21H41NO3 — CID 175059010

IUPAChexadecanoic acid;2-methylidenebutanamide
SMILESC=C(CC)C(N)=O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-4(2)5(6)7/h2-15H2,1H3,(H,17,18);2-3H2,1H3,(H2,6,7)
InChIKeyNITONXUJEOIPNM-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.99
Rot. Bonds16

About hexadecanoic acid;2-methylidenebutanamide

hexadecanoic acid;2-methylidenebutanamide (PubChem CID 175059010) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is hexadecanoic acid;2-methylidenebutanamide.

Molecular Properties

Compound Namehexadecanoic acid;2-methylidenebutanamide
PubChem CID175059010
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Namehexadecanoic acid;2-methylidenebutanamide
SMILESC=C(CC)C(N)=O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-4(2)5(6)7/h2-15H2,1H3,(H,17,18);2-3H2,1H3,(H2,6,7)
InChIKeyNITONXUJEOIPNM-UHFFFAOYSA-N
XLogP5.99
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.99
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

2-methylidenepentadecanamide
CID 57359889
carbamic acid;docosanoic acid
CID 170310073
dodecanamide;hexanoic acid
CID 19807771
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
dodecanamide;dodecanoic acid
CID 23079031
azane;carbamic acid;hexadecanoic acid
CID 174832395
decanoic acid;propanoic acid
CID 87792095
ethene;pentadecanoic acid
CID 158692309
ethene;bis(octadecanoic acid)
CID 158437449
ethene;bis(hexadecanoic acid)
CID 159407360
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;2-methylidenebutanamide?
The IUPAC name of hexadecanoic acid;2-methylidenebutanamide (CID 175059010) is hexadecanoic acid;2-methylidenebutanamide.
What is the SMILES notation for hexadecanoic acid;2-methylidenebutanamide?
The canonical SMILES for hexadecanoic acid;2-methylidenebutanamide is C=C(CC)C(N)=O.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;2-methylidenebutanamide?
The InChIKey is NITONXUJEOIPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-4(2)5(6)7/h2-15H2,1H3,(H,17,18);2-3H2,1H3,(H2,6,7).
What are the key properties of hexadecanoic acid;2-methylidenebutanamide?
hexadecanoic acid;2-methylidenebutanamide has a molecular weight of 355.56 g/mol, XLogP of 5.99, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;2-methylidenebutanamide is sourced from PubChem (CID 175059010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).