hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate

C16H27NO3 — CID 139808828

IUPAChexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate
SMILESCCCCCCOC(=O)/C=C(\C(N)=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-4-8-11-20-15(18)12-14(16(17)19)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3,(H2,17,19)/b14-12-
InChIKeyIWJUHGXTVXLLMT-OWBHPGMISA-N
MW281.40 g/mol
LogP3.10
Rot. Bonds8

About hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate

hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate (PubChem CID 139808828) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namehexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate
PubChem CID139808828
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namehexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate
SMILESCCCCCCOC(=O)/C=C(\C(N)=O)C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-2-3-4-8-11-20-15(18)12-14(16(17)19)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3,(H2,17,19)/b14-12-
InChIKeyIWJUHGXTVXLLMT-OWBHPGMISA-N
XLogP3.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.10
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

nonyl cyclopentanecarboxylate
CID 575427
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
decyl (Z)-3-aminobut-2-enoate
CID 86741101
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
octyl 3,3-dibromoprop-2-enoate
CID 15001320
octyl 3,3-dichloroprop-2-enoate
CID 15001319
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479

Frequently Asked Questions

What is the IUPAC name of hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate?
The IUPAC name of hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate (CID 139808828) is hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate.
What is the SMILES notation for hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate?
The canonical SMILES for hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate is CCCCCCOC(=O)/C=C(\C(N)=O)C1CCCCC1.
What is the InChIKey of hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate?
The InChIKey is IWJUHGXTVXLLMT-OWBHPGMISA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-4-8-11-20-15(18)12-14(16(17)19)13-9-6-5-7-10-13/h12-13H,2-11H2,1H3,(H2,17,19)/b14-12-.
What are the key properties of hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate?
hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate has a molecular weight of 281.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (Z)-4-amino-3-cyclohexyl-4-oxobut-2-enoate is sourced from PubChem (CID 139808828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).