2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate

C18H32O4 — CID 91722036

IUPAC2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
SMILESCCC(OC(=O)C1CCCCC1C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-6-16(13(4)5)22-18(20)15-10-8-7-9-14(15)17(19)21-11-12(2)3/h12-16H,6-11H2,1-5H3
InChIKeyAJAIGAYUMWWMQQ-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.97
Rot. Bonds7

About 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate

2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91722036) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
PubChem CID91722036
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
SMILESCCC(OC(=O)C1CCCCC1C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C18H32O4/c1-6-16(13(4)5)22-18(20)15-10-8-7-9-14(15)17(19)21-11-12(2)3/h12-16H,6-11H2,1-5H3
InChIKeyAJAIGAYUMWWMQQ-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate (CID 91722036) is 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate is CCC(OC(=O)C1CCCCC1C(=O)OCC(C)C)C(C)C.
What is the InChIKey of 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is AJAIGAYUMWWMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-16(13(4)5)22-18(20)15-10-8-7-9-14(15)17(19)21-11-12(2)3/h12-16H,6-11H2,1-5H3.
What are the key properties of 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 312.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).