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

C20H34O4 — CID 91707495

IUPAC1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate
SMILESCCCC#CCC(CC)OC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C20H34O4/c1-4-7-9-11-14-18(6-3)24-20(22)16-13-15-19(21)23-17-12-10-8-5-2/h18H,4-8,10,12-17H2,1-3H3
InChIKeyOMIRELRNVNEEGQ-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.80
Rot. Bonds13

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

1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate (PubChem CID 91707495) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate
PubChem CID91707495
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate
SMILESCCCC#CCC(CC)OC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C20H34O4/c1-4-7-9-11-14-18(6-3)24-20(22)16-13-15-19(21)23-17-12-10-8-5-2/h18H,4-8,10,12-17H2,1-3H3
InChIKeyOMIRELRNVNEEGQ-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.80
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-heptyl 5-O-non-5-yn-3-yl pentanedioate
CID 91707500
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-hexyl 5-O-non-5-yn-3-yl pentanedioate?
The IUPAC name of 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate (CID 91707495) is 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate.
What is the SMILES notation for 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate?
The canonical SMILES for 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate is CCCC#CCC(CC)OC(=O)CCCC(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate?
The InChIKey is OMIRELRNVNEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-7-9-11-14-18(6-3)24-20(22)16-13-15-19(21)23-17-12-10-8-5-2/h18H,4-8,10,12-17H2,1-3H3.
What are the key properties of 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate?
1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.80, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate is sourced from PubChem (CID 91707495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).