heptyl methyl carbonate

C9H18O3 — CID 526768

IUPACheptyl methyl carbonate
SMILESCCCCCCCOC(=O)OC
InChIInChI=1S/C9H18O3/c1-3-4-5-6-7-8-12-9(10)11-2/h3-8H2,1-2H3
InChIKeyIBTAFYOTPNVGLR-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.74
Rot. Bonds6

About heptyl methyl carbonate

heptyl methyl carbonate (PubChem CID 526768) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is heptyl methyl carbonate.

Molecular Properties

Compound Nameheptyl methyl carbonate
PubChem CID526768
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameheptyl methyl carbonate
SMILESCCCCCCCOC(=O)OC
InChIInChI=1S/C9H18O3/c1-3-4-5-6-7-8-12-9(10)11-2/h3-8H2,1-2H3
InChIKeyIBTAFYOTPNVGLR-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.74
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
Heptane, 1,1-diethoxy-
CID 69644
Cyclooctyl methyl carbonate
CID 109116
Didodecyl carbonate
CID 246981
Dipentyl carbonate
CID 222266
Carbonic acid, decyn-1-yl methyl ester
CID 102111
1-(Methoxymethoxy)dodecane
CID 542380
1-(Methoxymethoxy)octane
CID 10931936
1,3-Dioxacyclotridecan-2-one
CID 106297
Didecyl carbonate
CID 221759
Dihexyl carbonate
CID 522576
Methyl octyl carbonate
CID 6421218

Frequently Asked Questions

What is the IUPAC name of heptyl methyl carbonate?
The IUPAC name of heptyl methyl carbonate (CID 526768) is heptyl methyl carbonate.
What is the SMILES notation for heptyl methyl carbonate?
The canonical SMILES for heptyl methyl carbonate is CCCCCCCOC(=O)OC.
What is the InChIKey of heptyl methyl carbonate?
The InChIKey is IBTAFYOTPNVGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-4-5-6-7-8-12-9(10)11-2/h3-8H2,1-2H3.
What are the key properties of heptyl methyl carbonate?
heptyl methyl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl methyl carbonate is sourced from PubChem (CID 526768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).