hexan-3-yl propyl carbonate

C10H20O3 — CID 91694016

IUPAChexan-3-yl propyl carbonate
SMILESCCCOC(=O)OC(CC)CCC
InChIInChI=1S/C10H20O3/c1-4-7-9(6-3)13-10(11)12-8-5-2/h9H,4-8H2,1-3H3
InChIKeyWUKBFHJDIJGYHT-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.13
Rot. Bonds6

About hexan-3-yl propyl carbonate

hexan-3-yl propyl carbonate (PubChem CID 91694016) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is hexan-3-yl propyl carbonate.

Molecular Properties

Compound Namehexan-3-yl propyl carbonate
PubChem CID91694016
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namehexan-3-yl propyl carbonate
SMILESCCCOC(=O)OC(CC)CCC
InChIInChI=1S/C10H20O3/c1-4-7-9(6-3)13-10(11)12-8-5-2/h9H,4-8H2,1-3H3
InChIKeyWUKBFHJDIJGYHT-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze hexan-3-yl propyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibutyl carbonate
CID 68333
Dipentyl carbonate
CID 222266
Dicarbonic acid, bis(1-methylpropyl) ester
CID 11183557
Cyclohexyl isopropyl carbonate
CID 22123692
Dihexyl carbonate
CID 522576
Carbonic acid, butyl propyl ester
CID 6420720
Carbonic acid, ethyl hexyl ester
CID 6421510
Ethyl octan-2-yl carbonate
CID 13296853
Ethyl pentan-2-yl carbonate
CID 13764644
Dibutan-2-yl carbonate
CID 545724
Carbonic acid, pentyl propyl ester
CID 6420385
Carbonic acid, hexyl methyl ester
CID 6421217

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl propyl carbonate?
The IUPAC name of hexan-3-yl propyl carbonate (CID 91694016) is hexan-3-yl propyl carbonate.
What is the SMILES notation for hexan-3-yl propyl carbonate?
The canonical SMILES for hexan-3-yl propyl carbonate is CCCOC(=O)OC(CC)CCC.
What is the InChIKey of hexan-3-yl propyl carbonate?
The InChIKey is WUKBFHJDIJGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-7-9(6-3)13-10(11)12-8-5-2/h9H,4-8H2,1-3H3.
What are the key properties of hexan-3-yl propyl carbonate?
hexan-3-yl propyl carbonate has a molecular weight of 188.27 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl propyl carbonate is sourced from PubChem (CID 91694016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).