1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate

C13H22O5 — CID 151997401

IUPAC1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate
SMILESCC(C)=COC(=O)CCCCC(=O)OCCCO
InChIInChI=1S/C13H22O5/c1-11(2)10-18-13(16)7-4-3-6-12(15)17-9-5-8-14/h10,14H,3-9H2,1-2H3
InChIKeyUFYWKFGVAJJKCM-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.94
Rot. Bonds9

About 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate

1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate (PubChem CID 151997401) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate
PubChem CID151997401
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate
SMILESCC(C)=COC(=O)CCCCC(=O)OCCCO
InChIInChI=1S/C13H22O5/c1-11(2)10-18-13(16)7-4-3-6-12(15)17-9-5-8-14/h10,14H,3-9H2,1-2H3
InChIKeyUFYWKFGVAJJKCM-UHFFFAOYSA-N
XLogP1.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate?
The IUPAC name of 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate (CID 151997401) is 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate.
What is the SMILES notation for 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate?
The canonical SMILES for 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate is CC(C)=COC(=O)CCCCC(=O)OCCCO.
What is the InChIKey of 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate?
The InChIKey is UFYWKFGVAJJKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-11(2)10-18-13(16)7-4-3-6-12(15)17-9-5-8-14/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate?
1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate is sourced from PubChem (CID 151997401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).