cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate

C18H31NO3 — CID 139670324

IUPACcyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCNC(=O)/C=C\C(=O)OC1CCCCC1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-10-15-19-17(20)13-14-18(21)22-16-11-8-7-9-12-16/h13-14,16H,2-12,15H2,1H3,(H,19,20)/b14-13-
InChIKeyXANUWDDQTCAFMQ-YPKPFQOOSA-N
MW309.45 g/mol
LogP3.90
Rot. Bonds10

About cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate

cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate (PubChem CID 139670324) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namecyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
PubChem CID139670324
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namecyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCNC(=O)/C=C\C(=O)OC1CCCCC1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-10-15-19-17(20)13-14-18(21)22-16-11-8-7-9-12-16/h13-14,16H,2-12,15H2,1H3,(H,19,20)/b14-13-
InChIKeyXANUWDDQTCAFMQ-YPKPFQOOSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
(Z)-N'-decylbut-2-enediamide
CID 87339219
N'-hexylbut-2-enediamide
CID 154301502
(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 101160253
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
sodium;dicyclohexyl (Z)-but-2-enedioate;hydride
CID 174767941
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
CID 170843168
CID 170843168
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate?
The IUPAC name of cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate (CID 139670324) is cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate.
What is the SMILES notation for cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate?
The canonical SMILES for cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate is CCCCCCCCNC(=O)/C=C\C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate?
The InChIKey is XANUWDDQTCAFMQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-5-6-10-15-19-17(20)13-14-18(21)22-16-11-8-7-9-12-16/h13-14,16H,2-12,15H2,1H3,(H,19,20)/b14-13-.
What are the key properties of cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate?
cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate has a molecular weight of 309.45 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 139670324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).