hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate

C29H51NO4 — CID 91734026

IUPAChexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
SMILESC#CCCOC(=O)NC(C(=O)OCCCCCCCCCCCCCCCC)C1CCCCC1
InChIInChI=1S/C29H51NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-33-28(31)27(26-22-19-18-20-23-26)30-29(32)34-24-6-4-2/h2,26-27H,3,5-25H2,1H3,(H,30,32)
InChIKeyCJHYKCGUDLGCGC-UHFFFAOYSA-N
MW477.73 g/mol
LogP7.71
Rot. Bonds20

About hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate

hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate (PubChem CID 91734026) has the molecular formula C29H51NO4 and a molecular weight of 477.73 g/mol. Its IUPAC name is hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate.

Molecular Properties

Compound Namehexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
PubChem CID91734026
Molecular FormulaC29H51NO4
Molecular Weight477.73 g/mol
Exact Mass477.38
IUPAC Namehexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
SMILESC#CCCOC(=O)NC(C(=O)OCCCCCCCCCCCCCCCC)C1CCCCC1
InChIInChI=1S/C29H51NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-33-28(31)27(26-22-19-18-20-23-26)30-29(32)34-24-6-4-2/h2,26-27H,3,5-25H2,1H3,(H,30,32)
InChIKeyCJHYKCGUDLGCGC-UHFFFAOYSA-N
XLogP7.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734175
butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736802
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
octyl 2-amino-2-cyclohexylacetate
CID 63539863
octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 91740095
(2R)-2-(butoxycarbonylamino)-2-cyclopropylacetate
CID 86307477
heptyl 2-(cyclohexanecarbonylamino)propanoate
CID 6420545
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate?
The IUPAC name of hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate (CID 91734026) is hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate.
What is the SMILES notation for hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate?
The canonical SMILES for hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate is C#CCCOC(=O)NC(C(=O)OCCCCCCCCCCCCCCCC)C1CCCCC1.
What is the InChIKey of hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate?
The InChIKey is CJHYKCGUDLGCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-33-28(31)27(26-22-19-18-20-23-26)30-29(32)34-24-6-4-2/h2,26-27H,3,5-25H2,1H3,(H,30,32).
What are the key properties of hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate?
hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate has a molecular weight of 477.73 g/mol, XLogP of 7.71, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate is sourced from PubChem (CID 91734026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).