heptyl octyl carbonate

C16H32O3 — CID 21498015

IUPACheptyl octyl carbonate
SMILESCCCCCCCCOC(=O)OCCCCCCC
InChIInChI=1S/C16H32O3/c1-3-5-7-9-11-13-15-19-16(17)18-14-12-10-8-6-4-2/h3-15H2,1-2H3
InChIKeyMTHXUWVVLAGWJA-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.47
Rot. Bonds13

About heptyl octyl carbonate

heptyl octyl carbonate (PubChem CID 21498015) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is heptyl octyl carbonate.

Molecular Properties

Compound Nameheptyl octyl carbonate
PubChem CID21498015
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Nameheptyl octyl carbonate
SMILESCCCCCCCCOC(=O)OCCCCCCC
InChIInChI=1S/C16H32O3/c1-3-5-7-9-11-13-15-19-16(17)18-14-12-10-8-6-4-2/h3-15H2,1-2H3
InChIKeyMTHXUWVVLAGWJA-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.47
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

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
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507
hexoxycarbonyl hexyl carbonate
CID 18974231
2-iodoethyl octyl carbonate
CID 15009140

Frequently Asked Questions

What is the IUPAC name of heptyl octyl carbonate?
The IUPAC name of heptyl octyl carbonate (CID 21498015) is heptyl octyl carbonate.
What is the SMILES notation for heptyl octyl carbonate?
The canonical SMILES for heptyl octyl carbonate is CCCCCCCCOC(=O)OCCCCCCC.
What is the InChIKey of heptyl octyl carbonate?
The InChIKey is MTHXUWVVLAGWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-3-5-7-9-11-13-15-19-16(17)18-14-12-10-8-6-4-2/h3-15H2,1-2H3.
What are the key properties of heptyl octyl carbonate?
heptyl octyl carbonate has a molecular weight of 272.43 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl octyl carbonate is sourced from PubChem (CID 21498015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).