diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate

C18H30O4 — CID 175513402

IUPACdiethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate
SMILESCCCC1(CCC)CCCC(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C18H30O4/c1-5-11-18(12-6-2)13-9-10-14(16(19)21-7-3)15(18)17(20)22-8-4/h5-13H2,1-4H3
InChIKeyISKPBASNXXIZEF-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.18
Rot. Bonds8

About diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate

diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate (PubChem CID 175513402) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate
PubChem CID175513402
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namediethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate
SMILESCCCC1(CCC)CCCC(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C18H30O4/c1-5-11-18(12-6-2)13-9-10-14(16(19)21-7-3)15(18)17(20)22-8-4/h5-13H2,1-4H3
InChIKeyISKPBASNXXIZEF-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate?
The IUPAC name of diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate (CID 175513402) is diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate is CCCC1(CCC)CCCC(C(=O)OCC)=C1C(=O)OCC.
What is the InChIKey of diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate?
The InChIKey is ISKPBASNXXIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-11-18(12-6-2)13-9-10-14(16(19)21-7-3)15(18)17(20)22-8-4/h5-13H2,1-4H3.
What are the key properties of diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate?
diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate has a molecular weight of 310.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 175513402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).