butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol

C30H36N2O5 — CID 88785880

IUPACbutyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol
SMILESCCCCOC(=O)CNC(=O)OCC.OCCCCC#CC#CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H19NO.C9H17NO4/c23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22;1-3-5-6-14-8(11)7-10-9(12)13-4-2/h6-9,12-15,23H,3,5,11,16-17H2;3-7H2,1-2H3,(H,10,12)
InChIKeyDYMZLAPCFYYDLX-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.04
Rot. Bonds10

About butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol

butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol (PubChem CID 88785880) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol.

Molecular Properties

Compound Namebutyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol
PubChem CID88785880
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namebutyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol
SMILESCCCCOC(=O)CNC(=O)OCC.OCCCCC#CC#CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H19NO.C9H17NO4/c23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22;1-3-5-6-14-8(11)7-10-9(12)13-4-2/h6-9,12-15,23H,3,5,11,16-17H2;3-7H2,1-2H3,(H,10,12)
InChIKeyDYMZLAPCFYYDLX-UHFFFAOYSA-N
XLogP5.04
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl 2-(ethoxycarbonylamino)acetate
CID 88785771
9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate
CID 88786718
dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)
CID 88713618
9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate
CID 88786133
butyl 2-(13-quinolin-3-yltrideca-10,12-diynoxycarbonylamino)acetate
CID 101147820
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
4-methylpentyl 2-(butoxycarbonylamino)acetate
CID 6422769
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19940093

Frequently Asked Questions

What is the IUPAC name of butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol?
The IUPAC name of butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol (CID 88785880) is butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol.
What is the SMILES notation for butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol?
The canonical SMILES for butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol is CCCCOC(=O)CNC(=O)OCC.OCCCCC#CC#CCn1c2ccccc2c2ccccc21.
What is the InChIKey of butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol?
The InChIKey is DYMZLAPCFYYDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO.C9H17NO4/c23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22;1-3-5-6-14-8(11)7-10-9(12)13-4-2/h6-9,12-15,23H,3,5,11,16-17H2;3-7H2,1-2H3,(H,10,12).
What are the key properties of butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol?
butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol has a molecular weight of 504.63 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol is sourced from PubChem (CID 88785880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).