carboxy pentyl carbonate

C7H12O5 — CID 53484270

IUPACcarboxy pentyl carbonate
SMILESCCCCCOC(=O)OC(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-4-5-11-7(10)12-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyHAERDHHJLLVLKI-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.01
Rot. Bonds4

About carboxy pentyl carbonate

carboxy pentyl carbonate (PubChem CID 53484270) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is carboxy pentyl carbonate.

Molecular Properties

Compound Namecarboxy pentyl carbonate
PubChem CID53484270
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namecarboxy pentyl carbonate
SMILESCCCCCOC(=O)OC(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-4-5-11-7(10)12-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyHAERDHHJLLVLKI-UHFFFAOYSA-N
XLogP2.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

carboxy tetradecyl carbonate
CID 140966805
carboxy hexoxycarbonyl carbonate
CID 174914086
hexoxycarbonyl hexyl carbonate
CID 18974231
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
butyl pentyl carbonate
CID 545576
dioctyl carbonate
CID 174882674
heptaheptacontyl hydrogen carbonate
CID 162768324
triheptacontyl hydrogen carbonate
CID 142754463
azane;dioctyl carbonate
CID 174626203
bis(butoxycarbonyl) carbonate
CID 87650057

Frequently Asked Questions

What is the IUPAC name of carboxy pentyl carbonate?
The IUPAC name of carboxy pentyl carbonate (CID 53484270) is carboxy pentyl carbonate.
What is the SMILES notation for carboxy pentyl carbonate?
The canonical SMILES for carboxy pentyl carbonate is CCCCCOC(=O)OC(=O)O.
What is the InChIKey of carboxy pentyl carbonate?
The InChIKey is HAERDHHJLLVLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-3-4-5-11-7(10)12-6(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of carboxy pentyl carbonate?
carboxy pentyl carbonate has a molecular weight of 176.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy pentyl carbonate is sourced from PubChem (CID 53484270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).