hexyl 2-hydroxyethyl carbonate

C9H18O4 — CID 57493507

IUPAChexyl 2-hydroxyethyl carbonate
SMILESCCCCCCOC(=O)OCCO
InChIInChI=1S/C9H18O4/c1-2-3-4-5-7-12-9(11)13-8-6-10/h10H,2-8H2,1H3
InChIKeyWCYUWCUOQBDPEU-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.71
Rot. Bonds7

About hexyl 2-hydroxyethyl carbonate

hexyl 2-hydroxyethyl carbonate (PubChem CID 57493507) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is hexyl 2-hydroxyethyl carbonate.

Molecular Properties

Compound Namehexyl 2-hydroxyethyl carbonate
PubChem CID57493507
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namehexyl 2-hydroxyethyl carbonate
SMILESCCCCCCOC(=O)OCCO
InChIInChI=1S/C9H18O4/c1-2-3-4-5-7-12-9(11)13-8-6-10/h10H,2-8H2,1H3
InChIKeyWCYUWCUOQBDPEU-UHFFFAOYSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl nonyl carbonate
CID 87512716
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
6-(2-hydroxyethoxycarbonyloxy)hexyl 2-hydroxyethyl carbonate;bis(yttrium)
CID 140635711
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hydroxyethyl carbonate?
The IUPAC name of hexyl 2-hydroxyethyl carbonate (CID 57493507) is hexyl 2-hydroxyethyl carbonate.
What is the SMILES notation for hexyl 2-hydroxyethyl carbonate?
The canonical SMILES for hexyl 2-hydroxyethyl carbonate is CCCCCCOC(=O)OCCO.
What is the InChIKey of hexyl 2-hydroxyethyl carbonate?
The InChIKey is WCYUWCUOQBDPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-2-3-4-5-7-12-9(11)13-8-6-10/h10H,2-8H2,1H3.
What are the key properties of hexyl 2-hydroxyethyl carbonate?
hexyl 2-hydroxyethyl carbonate has a molecular weight of 190.24 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxyethyl carbonate is sourced from PubChem (CID 57493507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).