pentyl propan-2-yloxy carbonate

C9H18O4 — CID 142700968

IUPACpentyl propan-2-yloxy carbonate
SMILESCCCCCOC(=O)OOC(C)C
InChIInChI=1S/C9H18O4/c1-4-5-6-7-11-9(10)13-12-8(2)3/h8H,4-7H2,1-3H3
InChIKeyALSYNSJXPDYNHB-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.67
Rot. Bonds6

About pentyl propan-2-yloxy carbonate

pentyl propan-2-yloxy carbonate (PubChem CID 142700968) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is pentyl propan-2-yloxy carbonate.

Molecular Properties

Compound Namepentyl propan-2-yloxy carbonate
PubChem CID142700968
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namepentyl propan-2-yloxy carbonate
SMILESCCCCCOC(=O)OOC(C)C
InChIInChI=1S/C9H18O4/c1-4-5-6-7-11-9(10)13-12-8(2)3/h8H,4-7H2,1-3H3
InChIKeyALSYNSJXPDYNHB-UHFFFAOYSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
butyl pentyl carbonate
CID 545576
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
carboxyoxy dodecyl carbonate
CID 89262401
azane;methyl tetradecyl carbonate
CID 118914581
2-methylpropyl pentyl carbonate;propane
CID 159689865
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
hexyl 2-phosphanyloxypropanoate
CID 19783897
hydroxy pentyl carbonate
CID 19883801

Frequently Asked Questions

What is the IUPAC name of pentyl propan-2-yloxy carbonate?
The IUPAC name of pentyl propan-2-yloxy carbonate (CID 142700968) is pentyl propan-2-yloxy carbonate.
What is the SMILES notation for pentyl propan-2-yloxy carbonate?
The canonical SMILES for pentyl propan-2-yloxy carbonate is CCCCCOC(=O)OOC(C)C.
What is the InChIKey of pentyl propan-2-yloxy carbonate?
The InChIKey is ALSYNSJXPDYNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-5-6-7-11-9(10)13-12-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of pentyl propan-2-yloxy carbonate?
pentyl propan-2-yloxy carbonate has a molecular weight of 190.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl propan-2-yloxy carbonate is sourced from PubChem (CID 142700968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).