hydroxy pentyl carbonate

C6H12O4 — CID 19883801

IUPAChydroxy pentyl carbonate
SMILESCCCCCOC(=O)OO
InChIInChI=1S/C6H12O4/c1-2-3-4-5-9-6(7)10-8/h8H,2-5H2,1H3
InChIKeyIGUJXLDDXLUPEB-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.80
Rot. Bonds4

About hydroxy pentyl carbonate

hydroxy pentyl carbonate (PubChem CID 19883801) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is hydroxy pentyl carbonate.

Molecular Properties

Compound Namehydroxy pentyl carbonate
PubChem CID19883801
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Namehydroxy pentyl carbonate
SMILESCCCCCOC(=O)OO
InChIInChI=1S/C6H12O4/c1-2-3-4-5-9-6(7)10-8/h8H,2-5H2,1H3
InChIKeyIGUJXLDDXLUPEB-UHFFFAOYSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
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

azane;hydroxy pentyl carbonate
CID 129188902
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
hexoxycarbonyl hexyl carbonate
CID 18974231
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
chloro hexyl carbonate
CID 90046740
ethyl tetradecyl carbonate
CID 6421505
ethyl heptadecyl carbonate
CID 6421524

Frequently Asked Questions

What is the IUPAC name of hydroxy pentyl carbonate?
The IUPAC name of hydroxy pentyl carbonate (CID 19883801) is hydroxy pentyl carbonate.
What is the SMILES notation for hydroxy pentyl carbonate?
The canonical SMILES for hydroxy pentyl carbonate is CCCCCOC(=O)OO.
What is the InChIKey of hydroxy pentyl carbonate?
The InChIKey is IGUJXLDDXLUPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-3-4-5-9-6(7)10-8/h8H,2-5H2,1H3.
What are the key properties of hydroxy pentyl carbonate?
hydroxy pentyl carbonate has a molecular weight of 148.16 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy pentyl carbonate is sourced from PubChem (CID 19883801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).