dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)

C26H44N2O10 — CID 88713618

IUPACdodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)
SMILESCCOC(=O)CNC(=O)OCC.CCOC(=O)CNC(=O)OCC.OCCCCC#CC#CCCCCO
InChIInChI=1S/C12H18O2.2C7H13NO4/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;2*1-3-11-6(9)5-8-7(10)12-4-2/h13-14H,5-12H2;2*3-5H2,1-2H3,(H,8,10)
InChIKeyHZAXNLVJGMRHIZ-UHFFFAOYSA-N
MW544.64 g/mol
LogP1.91
Rot. Bonds14

About dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)

dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate) (PubChem CID 88713618) has the molecular formula C26H44N2O10 and a molecular weight of 544.64 g/mol. Its IUPAC name is dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate).

Molecular Properties

Compound Namedodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)
PubChem CID88713618
Molecular FormulaC26H44N2O10
Molecular Weight544.64 g/mol
Exact Mass544.30
IUPAC Namedodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)
SMILESCCOC(=O)CNC(=O)OCC.CCOC(=O)CNC(=O)OCC.OCCCCC#CC#CCCCCO
InChIInChI=1S/C12H18O2.2C7H13NO4/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;2*1-3-11-6(9)5-8-7(10)12-4-2/h13-14H,5-12H2;2*3-5H2,1-2H3,(H,8,10)
InChIKeyHZAXNLVJGMRHIZ-UHFFFAOYSA-N
XLogP1.91
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl 2-(ethoxycarbonylamino)acetate
CID 88785771
butyl 2-(ethoxycarbonylamino)acetate;9-carbazol-9-ylnona-5,7-diyn-1-ol
CID 88785880
ethyl 2-(propoxycarbonylamino)acetate
CID 6422290
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate
CID 88786718
ethyl 2-(6-hydroxyhexan-2-ylamino)acetate
CID 22677733
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
CID 87374449
hexadeca-9,11-diyn-1-ol
CID 24975633
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950

Frequently Asked Questions

What is the IUPAC name of dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)?
The IUPAC name of dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate) (CID 88713618) is dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate).
What is the SMILES notation for dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)?
The canonical SMILES for dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate) is CCOC(=O)CNC(=O)OCC.CCOC(=O)CNC(=O)OCC.OCCCCC#CC#CCCCCO.
What is the InChIKey of dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)?
The InChIKey is HZAXNLVJGMRHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.2C7H13NO4/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;2*1-3-11-6(9)5-8-7(10)12-4-2/h13-14H,5-12H2;2*3-5H2,1-2H3,(H,8,10).
What are the key properties of dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate)?
dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate) has a molecular weight of 544.64 g/mol, XLogP of 1.91, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-5,7-diyne-1,12-diol;bis(ethyl 2-(ethoxycarbonylamino)acetate) is sourced from PubChem (CID 88713618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).