bis(8-methylnonyl) carbonate

C21H42O3 — CID 23302119

IUPACbis(8-methylnonyl) carbonate
SMILESCC(C)CCCCCCCOC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C21H42O3/c1-19(2)15-11-7-5-9-13-17-23-21(22)24-18-14-10-6-8-12-16-20(3)4/h19-20H,5-18H2,1-4H3
InChIKeySCNSWPADIGXTIF-UHFFFAOYSA-N
MW342.56 g/mol
LogP7.13
Rot. Bonds16

About bis(8-methylnonyl) carbonate

bis(8-methylnonyl) carbonate (PubChem CID 23302119) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is bis(8-methylnonyl) carbonate.

Molecular Properties

Compound Namebis(8-methylnonyl) carbonate
PubChem CID23302119
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namebis(8-methylnonyl) carbonate
SMILESCC(C)CCCCCCCOC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C21H42O3/c1-19(2)15-11-7-5-9-13-17-23-21(22)24-18-14-10-6-8-12-16-20(3)4/h19-20H,5-18H2,1-4H3
InChIKeySCNSWPADIGXTIF-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 57.13
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

8-methylnonyl propan-2-yl carbonate
CID 174595196
bis(14-methylpentadecyl) oxalate
CID 88541014
16-methylheptadecyl carbamate
CID 175072884
6-methylheptyl acetate
CID 175958030
14-methylpentadecyl carbamate
CID 175375850
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
bis(6-methylheptyl) propanedioate
CID 141192474
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
6-methylheptyl 2-hydroxyacetate
CID 139509874
14-methylpentadecyl 9-methyldecanoate
CID 139914480

Frequently Asked Questions

What is the IUPAC name of bis(8-methylnonyl) carbonate?
The IUPAC name of bis(8-methylnonyl) carbonate (CID 23302119) is bis(8-methylnonyl) carbonate.
What is the SMILES notation for bis(8-methylnonyl) carbonate?
The canonical SMILES for bis(8-methylnonyl) carbonate is CC(C)CCCCCCCOC(=O)OCCCCCCCC(C)C.
What is the InChIKey of bis(8-methylnonyl) carbonate?
The InChIKey is SCNSWPADIGXTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-19(2)15-11-7-5-9-13-17-23-21(22)24-18-14-10-6-8-12-16-20(3)4/h19-20H,5-18H2,1-4H3.
What are the key properties of bis(8-methylnonyl) carbonate?
bis(8-methylnonyl) carbonate has a molecular weight of 342.56 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methylnonyl) carbonate is sourced from PubChem (CID 23302119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).