5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate

C20H30O4 — CID 91703850

IUPAC5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)c1ccccc1)C(C)C
InChIInChI=1S/C20H30O4/c1-5-10-18(15(2)3)24-20(22)14-9-13-19(21)23-16(4)17-11-7-6-8-12-17/h6-8,11-12,15-16,18H,5,9-10,13-14H2,1-4H3
InChIKeyASVFVAAPRBILGE-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.83
Rot. Bonds10

About 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate

5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate (PubChem CID 91703850) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
PubChem CID91703850
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)c1ccccc1)C(C)C
InChIInChI=1S/C20H30O4/c1-5-10-18(15(2)3)24-20(22)14-9-13-19(21)23-16(4)17-11-7-6-8-12-17/h6-8,11-12,15-16,18H,5,9-10,13-14H2,1-4H3
InChIKeyASVFVAAPRBILGE-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;1-phenylethyl butanoate
CID 175131064
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
1-phenylethyl 4-(propan-2-ylamino)butanoate
CID 61278056
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
1-phenylethyl 4-phenylmethoxyoctanoate
CID 174608864
1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91706101
ethanol;1-phenylethyl propanoate
CID 175279617
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate?
The IUPAC name of 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate (CID 91703850) is 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate is CCCC(OC(=O)CCCC(=O)OC(C)c1ccccc1)C(C)C.
What is the InChIKey of 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate?
The InChIKey is ASVFVAAPRBILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-10-18(15(2)3)24-20(22)14-9-13-19(21)23-16(4)17-11-7-6-8-12-17/h6-8,11-12,15-16,18H,5,9-10,13-14H2,1-4H3.
What are the key properties of 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate?
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate is sourced from PubChem (CID 91703850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).