5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate

C12H18O4 — CID 88549376

IUPAC5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
SMILESC#CCOC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C12H18O4/c1-4-8-15-11(13)6-5-7-12(14)16-9-10(2)3/h1,10H,5-9H2,2-3H3
InChIKeyNPRTYEONQWOECP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds7

About 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate

5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate (PubChem CID 88549376) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
PubChem CID88549376
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
SMILESC#CCOC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C12H18O4/c1-4-8-15-11(13)6-5-7-12(14)16-9-10(2)3/h1,10H,5-9H2,2-3H3
InChIKeyNPRTYEONQWOECP-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 4,6-dimethylheptanoate
CID 164668615
prop-2-ynyl 4-cyanobutanoate
CID 88550712
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
2-methylpropyl 5-methoxypentanoate
CID 134561762
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
2-methylpropyl 3-fluoropropanoate
CID 140916120
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
CID 175842945
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate?
The IUPAC name of 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate (CID 88549376) is 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate.
What is the SMILES notation for 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate?
The canonical SMILES for 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate is C#CCOC(=O)CCCC(=O)OCC(C)C.
What is the InChIKey of 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate?
The InChIKey is NPRTYEONQWOECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-8-15-11(13)6-5-7-12(14)16-9-10(2)3/h1,10H,5-9H2,2-3H3.
What are the key properties of 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate?
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate is sourced from PubChem (CID 88549376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).