(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid

C23H43NO3 — CID 46852953

IUPAC(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid
SMILESCCCC(=O)N(CCCC/C=C\CCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C23H43NO3/c1-4-18-22(25)24(21(2)3)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-23(26)27/h9,11,21H,4-8,10,12-20H2,1-3H3,(H,26,27)/b11-9-
InChIKeyDQHYWJWZMBQIEX-LUAWRHEFSA-N
MW381.60 g/mol
LogP6.35
Rot. Bonds18

About (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid

(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid (PubChem CID 46852953) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid.

Molecular Properties

Compound Name(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid
PubChem CID46852953
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid
SMILESCCCC(=O)N(CCCC/C=C\CCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C23H43NO3/c1-4-18-22(25)24(21(2)3)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-23(26)27/h9,11,21H,4-8,10,12-20H2,1-3H3,(H,26,27)/b11-9-
InChIKeyDQHYWJWZMBQIEX-LUAWRHEFSA-N
XLogP6.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175
13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid
CID 44235173
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate
CID 66556283
(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 135239984
9-Octadecenoic acid (9Z)-, compd. with N,N-diethylethanamine (1:1)
CID 6441319
13-(N-Methyl-n-heptnamido)tridec-8(Z)-enoic acid
CID 44235172
13-(1,3-Dimethyl-3-n-pentylureido)tridec-8(Z)-enoic acid
CID 44234659
Dimethyl lauramine oleate
CID 44148102
13-(2-(n-Butyl(methyl)amino)-N-methyl-2-oxoacetamido)tridec-8(Z)-enoic acid
CID 44235170
(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid
CID 46852952
(Z)-16-[[ethyl(methyl)carbamoyl]-methylamino]hexadec-11-enoic acid
CID 46853116

Frequently Asked Questions

What is the IUPAC name of (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid?
The IUPAC name of (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid (CID 46852953) is (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid.
What is the SMILES notation for (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid?
The canonical SMILES for (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid is CCCC(=O)N(CCCC/C=C\CCCCCCCCCC(=O)O)C(C)C.
What is the InChIKey of (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid?
The InChIKey is DQHYWJWZMBQIEX-LUAWRHEFSA-N. The full InChI is InChI=1S/C23H43NO3/c1-4-18-22(25)24(21(2)3)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-23(26)27/h9,11,21H,4-8,10,12-20H2,1-3H3,(H,26,27)/b11-9-.
What are the key properties of (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid?
(Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid has a molecular weight of 381.60 g/mol, XLogP of 6.35, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-16-[butanoyl(propan-2-yl)amino]hexadec-11-enoic acid is sourced from PubChem (CID 46852953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).