1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate

C19H32O4 — CID 91701579

IUPAC1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H32O4/c1-5-9-12-16(8-4)15-22-18(20)13-14-19(21)23-17(10-6-2)11-7-3/h6-7,16-17H,2-3,5,8-15H2,1,4H3
InChIKeyIMRMLXJWKJDPGY-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds14

About 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate

1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate (PubChem CID 91701579) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate
PubChem CID91701579
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H32O4/c1-5-9-12-16(8-4)15-22-18(20)13-14-19(21)23-17(10-6-2)11-7-3/h6-7,16-17H,2-3,5,8-15H2,1,4H3
InChIKeyIMRMLXJWKJDPGY-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate (CID 91701579) is 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate is C=CCC(CC=C)OC(=O)CCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The InChIKey is IMRMLXJWKJDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-9-12-16(8-4)15-22-18(20)13-14-19(21)23-17(10-6-2)11-7-3/h6-7,16-17H,2-3,5,8-15H2,1,4H3.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-hepta-1,6-dien-4-yl butanedioate is sourced from PubChem (CID 91701579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).