octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate

C21H39NO4 — CID 91734443

IUPACoctyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(NC(=O)OCCCCCC)CCCC1
InChIInChI=1S/C21H39NO4/c1-3-5-7-9-10-14-17-25-19(23)21(15-11-12-16-21)22-20(24)26-18-13-8-6-4-2/h3-18H2,1-2H3,(H,22,24)
InChIKeySGJKHONPESDQHY-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.51
Rot. Bonds14

About octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate

octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91734443) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91734443
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Nameoctyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(NC(=O)OCCCCCC)CCCC1
InChIInChI=1S/C21H39NO4/c1-3-5-7-9-10-14-17-25-19(23)21(15-11-12-16-21)22-20(24)26-18-13-8-6-4-2/h3-18H2,1-2H3,(H,22,24)
InChIKeySGJKHONPESDQHY-UHFFFAOYSA-N
XLogP5.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.51
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

nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
decyl 1-(butoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728459
undecyl 1-(propoxycarbonylamino)cyclopentane-1-carboxylate
CID 91725486
pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722475
nonyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722454
pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91730534
dodecyl 1-(2-methylpropoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728465
tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate
CID 91732501
hexyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724285
tetradecyl 1-(prop-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91724289
octyl 1-(but-2-ynoxycarbonylamino)cyclopentane-1-carboxylate
CID 91727342

Frequently Asked Questions

What is the IUPAC name of octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate (CID 91734443) is octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate is CCCCCCCCOC(=O)C1(NC(=O)OCCCCCC)CCCC1.
What is the InChIKey of octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is SGJKHONPESDQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-3-5-7-9-10-14-17-25-19(23)21(15-11-12-16-21)22-20(24)26-18-13-8-6-4-2/h3-18H2,1-2H3,(H,22,24).
What are the key properties of octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate?
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 369.55 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91734443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).