dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate

C24H45NO4 — CID 91732540

IUPACdodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)OCCC)C1CCCCC1
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-16-20-28-23(26)22(21-17-14-13-15-18-21)25-24(27)29-19-4-2/h21-22H,3-20H2,1-2H3,(H,25,27)
InChIKeyDOYHKDUYVDKVMZ-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.54
Rot. Bonds16

About dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate

dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate (PubChem CID 91732540) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate.

Molecular Properties

Compound Namedodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
PubChem CID91732540
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Namedodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)OCCC)C1CCCCC1
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-16-20-28-23(26)22(21-17-14-13-15-18-21)25-24(27)29-19-4-2/h21-22H,3-20H2,1-2H3,(H,25,27)
InChIKeyDOYHKDUYVDKVMZ-UHFFFAOYSA-N
XLogP6.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
CID 91734026
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
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
(2R)-2-(butoxycarbonylamino)-2-cyclopropylacetate
CID 86307477
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate?
The IUPAC name of dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate (CID 91732540) is dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate.
What is the SMILES notation for dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate?
The canonical SMILES for dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate is CCCCCCCCCCCCOC(=O)C(NC(=O)OCCC)C1CCCCC1.
What is the InChIKey of dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate?
The InChIKey is DOYHKDUYVDKVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-16-20-28-23(26)22(21-17-14-13-15-18-21)25-24(27)29-19-4-2/h21-22H,3-20H2,1-2H3,(H,25,27).
What are the key properties of dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate?
dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate has a molecular weight of 411.63 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate is sourced from PubChem (CID 91732540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).