6,6-dimethylheptyl nonyl carbonate;ethane

C21H44O3 — CID 177149018

IUPAC6,6-dimethylheptyl nonyl carbonate;ethane
SMILESCC.CCCCCCCCCOC(=O)OCCCCCC(C)(C)C
InChIInChI=1S/C19H38O3.C2H6/c1-5-6-7-8-9-10-13-16-21-18(20)22-17-14-11-12-15-19(2,3)4;1-2/h5-17H2,1-4H3;1-2H3
InChIKeyPDPIETAQTATDAA-UHFFFAOYSA-N
MW344.58 g/mol
LogP7.52
Rot. Bonds13

About 6,6-dimethylheptyl nonyl carbonate;ethane

6,6-dimethylheptyl nonyl carbonate;ethane (PubChem CID 177149018) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 6,6-dimethylheptyl nonyl carbonate;ethane.

Molecular Properties

Compound Name6,6-dimethylheptyl nonyl carbonate;ethane
PubChem CID177149018
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name6,6-dimethylheptyl nonyl carbonate;ethane
SMILESCC.CCCCCCCCCOC(=O)OCCCCCC(C)(C)C
InChIInChI=1S/C19H38O3.C2H6/c1-5-6-7-8-9-10-13-16-21-18(20)22-17-14-11-12-15-19(2,3)4;1-2/h5-17H2,1-4H3;1-2H3
InChIKeyPDPIETAQTATDAA-UHFFFAOYSA-N
XLogP7.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
decyl 6,6-dimethylheptanoate
CID 141285002
ethyl tetradecyl carbonate
CID 6421505
ethyl heptadecyl carbonate
CID 6421524
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptyl nonyl carbonate;ethane?
The IUPAC name of 6,6-dimethylheptyl nonyl carbonate;ethane (CID 177149018) is 6,6-dimethylheptyl nonyl carbonate;ethane.
What is the SMILES notation for 6,6-dimethylheptyl nonyl carbonate;ethane?
The canonical SMILES for 6,6-dimethylheptyl nonyl carbonate;ethane is CC.CCCCCCCCCOC(=O)OCCCCCC(C)(C)C.
What is the InChIKey of 6,6-dimethylheptyl nonyl carbonate;ethane?
The InChIKey is PDPIETAQTATDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3.C2H6/c1-5-6-7-8-9-10-13-16-21-18(20)22-17-14-11-12-15-19(2,3)4;1-2/h5-17H2,1-4H3;1-2H3.
What are the key properties of 6,6-dimethylheptyl nonyl carbonate;ethane?
6,6-dimethylheptyl nonyl carbonate;ethane has a molecular weight of 344.58 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylheptyl nonyl carbonate;ethane is sourced from PubChem (CID 177149018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).