diheptan-3-yl carbonate

C15H30O3 — CID 87131933

IUPACdiheptan-3-yl carbonate
SMILESCCCCC(CC)OC(=O)OC(CC)CCCC
InChIInChI=1S/C15H30O3/c1-5-9-11-13(7-3)17-15(16)18-14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3
InChIKeyUJJVQVBGAVXFCW-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.08
Rot. Bonds10

About diheptan-3-yl carbonate

diheptan-3-yl carbonate (PubChem CID 87131933) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is diheptan-3-yl carbonate.

Molecular Properties

Compound Namediheptan-3-yl carbonate
PubChem CID87131933
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Namediheptan-3-yl carbonate
SMILESCCCCC(CC)OC(=O)OC(CC)CCCC
InChIInChI=1S/C15H30O3/c1-5-9-11-13(7-3)17-15(16)18-14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3
InChIKeyUJJVQVBGAVXFCW-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

octan-3-yl octan-3-yloxycarbonyloxyperoxy carbonate
CID 91552183
diheptan-3-yl nonanedioate
CID 91752130
heptan-3-yl 2-methylidenebutanoate
CID 156770774
[(3S)-nonan-3-yl] acetate
CID 76967958
dioctan-3-yl butanedioate
CID 22101652
henicosan-3-yl hydrogen carbonate
CID 87300438
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
3-prop-1-en-2-yloxyheptane
CID 121486532
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
1-chloroethyl hexan-3-yl carbonate
CID 144755490
heptan-3-yl 2,2,3,3,3-pentafluoropropanoate
CID 91694672
butyl pentan-3-yl carbonate
CID 155213116

Frequently Asked Questions

What is the IUPAC name of diheptan-3-yl carbonate?
The IUPAC name of diheptan-3-yl carbonate (CID 87131933) is diheptan-3-yl carbonate.
What is the SMILES notation for diheptan-3-yl carbonate?
The canonical SMILES for diheptan-3-yl carbonate is CCCCC(CC)OC(=O)OC(CC)CCCC.
What is the InChIKey of diheptan-3-yl carbonate?
The InChIKey is UJJVQVBGAVXFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-5-9-11-13(7-3)17-15(16)18-14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of diheptan-3-yl carbonate?
diheptan-3-yl carbonate has a molecular weight of 258.40 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diheptan-3-yl carbonate is sourced from PubChem (CID 87131933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).