1-cyanoheptyl methyl carbonate

C10H17NO3 — CID 10420302

IUPAC1-cyanoheptyl methyl carbonate
SMILESCCCCCCC(C#N)OC(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-7-9(8-11)14-10(12)13-2/h9H,3-7H2,1-2H3
InChIKeySWTRPADCCKSCPP-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.63
Rot. Bonds6

About 1-cyanoheptyl methyl carbonate

1-cyanoheptyl methyl carbonate (PubChem CID 10420302) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-cyanoheptyl methyl carbonate.

Molecular Properties

Compound Name1-cyanoheptyl methyl carbonate
PubChem CID10420302
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-cyanoheptyl methyl carbonate
SMILESCCCCCCC(C#N)OC(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-7-9(8-11)14-10(12)13-2/h9H,3-7H2,1-2H3
InChIKeySWTRPADCCKSCPP-UHFFFAOYSA-N
XLogP2.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoheptyl methyl carbonate?
The IUPAC name of 1-cyanoheptyl methyl carbonate (CID 10420302) is 1-cyanoheptyl methyl carbonate.
What is the SMILES notation for 1-cyanoheptyl methyl carbonate?
The canonical SMILES for 1-cyanoheptyl methyl carbonate is CCCCCCC(C#N)OC(=O)OC.
What is the InChIKey of 1-cyanoheptyl methyl carbonate?
The InChIKey is SWTRPADCCKSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-6-7-9(8-11)14-10(12)13-2/h9H,3-7H2,1-2H3.
What are the key properties of 1-cyanoheptyl methyl carbonate?
1-cyanoheptyl methyl carbonate has a molecular weight of 199.25 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoheptyl methyl carbonate is sourced from PubChem (CID 10420302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).