1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate

C21H36O4 — CID 91707500

IUPAC1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate
SMILESCCCC#CCC(CC)OC(=O)CCCC(=O)OCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-7-9-11-13-18-24-20(22)16-14-17-21(23)25-19(6-3)15-12-10-8-5-2/h19H,4-9,11,13-18H2,1-3H3
InChIKeyUKMLZDSHEONLQS-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.19
Rot. Bonds14

About 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate

1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate (PubChem CID 91707500) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate
PubChem CID91707500
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate
SMILESCCCC#CCC(CC)OC(=O)CCCC(=O)OCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-7-9-11-13-18-24-20(22)16-14-17-21(23)25-19(6-3)15-12-10-8-5-2/h19H,4-9,11,13-18H2,1-3H3
InChIKeyUKMLZDSHEONLQS-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate
CID 91707495
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
CID 91708758
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate (CID 91707500) is 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate is CCCC#CCC(CC)OC(=O)CCCC(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate?
The InChIKey is UKMLZDSHEONLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-7-9-11-13-18-24-20(22)16-14-17-21(23)25-19(6-3)15-12-10-8-5-2/h19H,4-9,11,13-18H2,1-3H3.
What are the key properties of 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate?
1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate is sourced from PubChem (CID 91707500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).