4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate

C19H34O4 — CID 91695148

IUPAC4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C19H34O4/c1-5-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-17(6-2)16(3)4/h10-11,16-17H,5-9,12-15H2,1-4H3/b11-10+
InChIKeyHJLZFFAPNPNQGI-ZHACJKMWSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds13

About 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate

4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate (PubChem CID 91695148) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate
PubChem CID91695148
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C19H34O4/c1-5-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-17(6-2)16(3)4/h10-11,16-17H,5-9,12-15H2,1-4H3/b11-10+
InChIKeyHJLZFFAPNPNQGI-ZHACJKMWSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate (CID 91695148) is 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate is CCCCC/C=C/CCOC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate?
The InChIKey is HJLZFFAPNPNQGI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-17(6-2)16(3)4/h10-11,16-17H,5-9,12-15H2,1-4H3/b11-10+.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.81, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpentan-3-yl) 1-O-[(E)-non-3-enyl] butanedioate is sourced from PubChem (CID 91695148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).