heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate

C20H35NO4 — CID 91734178

IUPACheptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
SMILESC=CCCOC(=O)NC(C(=O)OCCCCCCC)C1CCCCC1
InChIInChI=1S/C20H35NO4/c1-3-5-7-8-12-16-24-19(22)18(17-13-10-9-11-14-17)21-20(23)25-15-6-4-2/h4,17-18H,2-3,5-16H2,1H3,(H,21,23)
InChIKeyJHPVKIVOWHYXDQ-UHFFFAOYSA-N
MW353.50 g/mol
LogP4.75
Rot. Bonds12

About heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate

heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate (PubChem CID 91734178) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate.

Molecular Properties

Compound Nameheptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
PubChem CID91734178
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nameheptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
SMILESC=CCCOC(=O)NC(C(=O)OCCCCCCC)C1CCCCC1
InChIInChI=1S/C20H35NO4/c1-3-5-7-8-12-16-24-19(22)18(17-13-10-9-11-14-17)21-20(23)25-15-6-4-2/h4,17-18H,2-3,5-16H2,1H3,(H,21,23)
InChIKeyJHPVKIVOWHYXDQ-UHFFFAOYSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
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

pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734175
dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837
hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
CID 91734026
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617
butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736802
2-cyclohexyl-2-(hex-5-enoxycarbonylamino)acetic acid
CID 66781911
octyl N-cyclohexylcarbamate
CID 141434119
octadecyl N-cyclohexylcarbamate
CID 70449091
but-3-enyl pentadecyl carbonate
CID 91692457
octyl 2-amino-2-cyclohexylacetate
CID 63539863
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
The IUPAC name of heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate (CID 91734178) is heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate.
What is the SMILES notation for heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
The canonical SMILES for heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate is C=CCCOC(=O)NC(C(=O)OCCCCCCC)C1CCCCC1.
What is the InChIKey of heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
The InChIKey is JHPVKIVOWHYXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-3-5-7-8-12-16-24-19(22)18(17-13-10-9-11-14-17)21-20(23)25-15-6-4-2/h4,17-18H,2-3,5-16H2,1H3,(H,21,23).
What are the key properties of heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate?
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate has a molecular weight of 353.50 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate is sourced from PubChem (CID 91734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).