dodecyl carbonate;methylazanium

C14H31NO3 — CID 141334888

IUPACdodecyl carbonate;methylazanium
SMILESCCCCCCCCCCCCOC(=O)[O-].C[NH3+]
InChIInChI=1S/C13H26O3.CH5N/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2/h2-12H2,1H3,(H,14,15);2H2,1H3
InChIKeyPHTVCJFTZPNTNC-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.13
Rot. Bonds11

About dodecyl carbonate;methylazanium

dodecyl carbonate;methylazanium (PubChem CID 141334888) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is dodecyl carbonate;methylazanium.

Molecular Properties

Compound Namedodecyl carbonate;methylazanium
PubChem CID141334888
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Namedodecyl carbonate;methylazanium
SMILESCCCCCCCCCCCCOC(=O)[O-].C[NH3+]
InChIInChI=1S/C13H26O3.CH5N/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2/h2-12H2,1H3,(H,14,15);2H2,1H3
InChIKeyPHTVCJFTZPNTNC-UHFFFAOYSA-N
XLogP2.13
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl carbonate;tin(4+)
CID 161248658
dioctyltin(2+);bis(6-hexoxyhexyl carbonate)
CID 159316790
dioctyltin(2+);bis(5-pentoxypentyl carbonate)
CID 160556550
6-aminohexyl carbonate
CID 59921398
potassium 2-nonoxy-2-oxoacetate
CID 102118471
dilithium;4-carboxylatooxybutyl carbonate
CID 101151816
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
ditridecyl oxalate
CID 18377796
dioctyl carbonate
CID 174882674
heptyl octyl carbonate
CID 21498015
hexyl undecyl carbonate
CID 87299622

Frequently Asked Questions

What is the IUPAC name of dodecyl carbonate;methylazanium?
The IUPAC name of dodecyl carbonate;methylazanium (CID 141334888) is dodecyl carbonate;methylazanium.
What is the SMILES notation for dodecyl carbonate;methylazanium?
The canonical SMILES for dodecyl carbonate;methylazanium is CCCCCCCCCCCCOC(=O)[O-].C[NH3+].
What is the InChIKey of dodecyl carbonate;methylazanium?
The InChIKey is PHTVCJFTZPNTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3.CH5N/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2/h2-12H2,1H3,(H,14,15);2H2,1H3.
What are the key properties of dodecyl carbonate;methylazanium?
dodecyl carbonate;methylazanium has a molecular weight of 261.41 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl carbonate;methylazanium is sourced from PubChem (CID 141334888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).