dihexyl carbonate

C13H26O3 — CID 522576

IUPACdihexyl carbonate
SMILESCCCCCCOC(=O)OCCCCCC
InChIInChI=1S/C13H26O3/c1-3-5-7-9-11-15-13(14)16-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyOKQDSOXFNBWWJL-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.30
Rot. Bonds10

About dihexyl carbonate

dihexyl carbonate (PubChem CID 522576) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is dihexyl carbonate.

Molecular Properties

Compound Namedihexyl carbonate
PubChem CID522576
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namedihexyl carbonate
SMILESCCCCCCOC(=O)OCCCCCC
InChIInChI=1S/C13H26O3/c1-3-5-7-9-11-15-13(14)16-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyOKQDSOXFNBWWJL-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dicaprylyl Carbonate
CID 9904000
Dibutyl carbonate
CID 68333
Didodecyl carbonate
CID 246981
Dipentyl carbonate
CID 222266
1-[(Hexyloxy)methoxy]hexane
CID 521541
Cyclohexyl isopropyl carbonate
CID 22123692
1,3-Dioxacyclotridecan-2-one
CID 106297
Didecyl carbonate
CID 221759
Carbonic acid, heptyl methyl ester
CID 526768
Carbonic acid, butyl propyl ester
CID 6420720
Methyl octyl carbonate
CID 6421218
Carbonic acid, ethyl hexyl ester
CID 6421510

Frequently Asked Questions

What is the IUPAC name of dihexyl carbonate?
The IUPAC name of dihexyl carbonate (CID 522576) is dihexyl carbonate.
What is the SMILES notation for dihexyl carbonate?
The canonical SMILES for dihexyl carbonate is CCCCCCOC(=O)OCCCCCC.
What is the InChIKey of dihexyl carbonate?
The InChIKey is OKQDSOXFNBWWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-5-7-9-11-15-13(14)16-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of dihexyl carbonate?
dihexyl carbonate has a molecular weight of 230.35 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl carbonate is sourced from PubChem (CID 522576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).