bis(3-methylpentyl) pentanedioate

C17H32O4 — CID 91706840

IUPACbis(3-methylpentyl) pentanedioate
SMILESCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CC
InChIInChI=1S/C17H32O4/c1-5-14(3)10-12-20-16(18)8-7-9-17(19)21-13-11-15(4)6-2/h14-15H,5-13H2,1-4H3
InChIKeyNSXAMARMSXMDBI-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.12
Rot. Bonds12

About bis(3-methylpentyl) pentanedioate

bis(3-methylpentyl) pentanedioate (PubChem CID 91706840) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is bis(3-methylpentyl) pentanedioate.

Molecular Properties

Compound Namebis(3-methylpentyl) pentanedioate
PubChem CID91706840
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namebis(3-methylpentyl) pentanedioate
SMILESCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CC
InChIInChI=1S/C17H32O4/c1-5-14(3)10-12-20-16(18)8-7-9-17(19)21-13-11-15(4)6-2/h14-15H,5-13H2,1-4H3
InChIKeyNSXAMARMSXMDBI-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
3-methylpentyl dodecanoate
CID 102295141
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
2-(3-methylpentoxy)-2-oxoethanesulfinic acid
CID 91116076
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-methylheptyl octadecanoate
CID 174610316
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate
CID 91698746
bis(5-hydroxy-3-methylpentyl) decanedioate
CID 175401307
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755

Frequently Asked Questions

What is the IUPAC name of bis(3-methylpentyl) pentanedioate?
The IUPAC name of bis(3-methylpentyl) pentanedioate (CID 91706840) is bis(3-methylpentyl) pentanedioate.
What is the SMILES notation for bis(3-methylpentyl) pentanedioate?
The canonical SMILES for bis(3-methylpentyl) pentanedioate is CCC(C)CCOC(=O)CCCC(=O)OCCC(C)CC.
What is the InChIKey of bis(3-methylpentyl) pentanedioate?
The InChIKey is NSXAMARMSXMDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-14(3)10-12-20-16(18)8-7-9-17(19)21-13-11-15(4)6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of bis(3-methylpentyl) pentanedioate?
bis(3-methylpentyl) pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylpentyl) pentanedioate is sourced from PubChem (CID 91706840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).