butan-2-yl nonyl carbonate

C14H28O3 — CID 135224877

IUPACbutan-2-yl nonyl carbonate
SMILESCCCCCCCCCOC(=O)OC(C)CC
InChIInChI=1S/C14H28O3/c1-4-6-7-8-9-10-11-12-16-14(15)17-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyPHRDWARIMWEGHJ-UHFFFAOYSA-N
MW244.37 g/mol
LogP4.69
Rot. Bonds10

About butan-2-yl nonyl carbonate

butan-2-yl nonyl carbonate (PubChem CID 135224877) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is butan-2-yl nonyl carbonate.

Molecular Properties

Compound Namebutan-2-yl nonyl carbonate
PubChem CID135224877
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Namebutan-2-yl nonyl carbonate
SMILESCCCCCCCCCOC(=O)OC(C)CC
InChIInChI=1S/C14H28O3/c1-4-6-7-8-9-10-11-12-16-14(15)17-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyPHRDWARIMWEGHJ-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 54.69
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

[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
[(2S)-butan-2-yl] 3-fluoropropyl carbonate
CID 99769683
dodecyl 3-methylbutan-2-yl carbonate
CID 58052212
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
(1-iodo-2-methylpropyl) tridecyl carbonate
CID 172567594
azane;dioctyl carbonate
CID 174626203
azane;methyl tetradecyl carbonate
CID 118914581
hexoxycarbonyl hexyl carbonate
CID 18974231

Frequently Asked Questions

What is the IUPAC name of butan-2-yl nonyl carbonate?
The IUPAC name of butan-2-yl nonyl carbonate (CID 135224877) is butan-2-yl nonyl carbonate.
What is the SMILES notation for butan-2-yl nonyl carbonate?
The canonical SMILES for butan-2-yl nonyl carbonate is CCCCCCCCCOC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl nonyl carbonate?
The InChIKey is PHRDWARIMWEGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-4-6-7-8-9-10-11-12-16-14(15)17-13(3)5-2/h13H,4-12H2,1-3H3.
What are the key properties of butan-2-yl nonyl carbonate?
butan-2-yl nonyl carbonate has a molecular weight of 244.37 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl nonyl carbonate is sourced from PubChem (CID 135224877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).