1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate

C19H36O4 — CID 91707141

IUPAC1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C19H36O4/c1-8-10-16(14(2)3)23-18(21)12-9-11-17(20)22-15(4)13-19(5,6)7/h14-16H,8-13H2,1-7H3
InChIKeyMKQAKDBWOGDUOP-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.89
Rot. Bonds10

About 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91707141) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91707141
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C19H36O4/c1-8-10-16(14(2)3)23-18(21)12-9-11-17(20)22-15(4)13-19(5,6)7/h14-16H,8-13H2,1-7H3
InChIKeyMKQAKDBWOGDUOP-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91707141) is 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OC(C)CC(C)(C)C)C(C)C.
What is the InChIKey of 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is MKQAKDBWOGDUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-8-10-16(14(2)3)23-18(21)12-9-11-17(20)22-15(4)13-19(5,6)7/h14-16H,8-13H2,1-7H3.
What are the key properties of 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4,4-dimethylpentan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91707141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).