1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate

C19H30O4 — CID 91695116

IUPAC1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate
SMILESCCCC#CCC(CC)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C19H30O4/c1-5-7-8-9-11-17(6-2)23-19(21)13-10-12-18(20)22-15-14-16(3)4/h14,17H,5-7,10-13,15H2,1-4H3
InChIKeyFXGMVWFSCMVMEF-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.18
Rot. Bonds10

About 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate

1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate (PubChem CID 91695116) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate
PubChem CID91695116
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate
SMILESCCCC#CCC(CC)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C19H30O4/c1-5-7-8-9-11-17(6-2)23-19(21)13-10-12-18(20)22-15-14-16(3)4/h14,17H,5-7,10-13,15H2,1-4H3
InChIKeyFXGMVWFSCMVMEF-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate (CID 91695116) is 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate is CCCC#CCC(CC)OC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate?
The InChIKey is FXGMVWFSCMVMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-7-8-9-11-17(6-2)23-19(21)13-10-12-18(20)22-15-14-16(3)4/h14,17H,5-7,10-13,15H2,1-4H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate has a molecular weight of 322.44 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 5-O-non-5-yn-3-yl pentanedioate is sourced from PubChem (CID 91695116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).