9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate

C24H39NO5 — CID 129308847

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
SMILESCC(C)(CCNC(=O)OCC1C2CCC#CCCC21)OCCC(C)(C)OCCC=O
InChIInChI=1S/C24H39NO5/c1-23(2,30-17-13-24(3,4)29-16-9-15-26)12-14-25-22(27)28-18-21-19-10-7-5-6-8-11-20(19)21/h15,19-21H,7-14,16-18H2,1-4H3,(H,25,27)
InChIKeyMCQUFNVIZRGQTD-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.11
Rot. Bonds13

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate (PubChem CID 129308847) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
PubChem CID129308847
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
SMILESCC(C)(CCNC(=O)OCC1C2CCC#CCCC21)OCCC(C)(C)OCCC=O
InChIInChI=1S/C24H39NO5/c1-23(2,30-17-13-24(3,4)29-16-9-15-26)12-14-25-22(27)28-18-21-19-10-7-5-6-8-11-20(19)21/h15,19-21H,7-14,16-18H2,1-4H3,(H,25,27)
InChIKeyMCQUFNVIZRGQTD-UHFFFAOYSA-N
XLogP4.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate (CID 129308847) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate is CC(C)(CCNC(=O)OCC1C2CCC#CCCC21)OCCC(C)(C)OCCC=O.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?
The InChIKey is MCQUFNVIZRGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-23(2,30-17-13-24(3,4)29-16-9-15-26)12-14-25-22(27)28-18-21-19-10-7-5-6-8-11-20(19)21/h15,19-21H,7-14,16-18H2,1-4H3,(H,25,27).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate has a molecular weight of 421.58 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate is sourced from PubChem (CID 129308847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).