5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate

C19H34O4 — CID 91704760

IUPAC5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C19H34O4/c1-6-8-9-10-12-16(5)22-18(20)13-11-14-19(21)23-17(7-2)15(3)4/h10,12,15-17H,6-9,11,13-14H2,1-5H3/b12-10+
InChIKeyROXDACKKEZWZEK-ZRDIBKRKSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds12

About 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate

5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate (PubChem CID 91704760) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate
PubChem CID91704760
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C19H34O4/c1-6-8-9-10-12-16(5)22-18(20)13-11-14-19(21)23-17(7-2)15(3)4/h10,12,15-17H,6-9,11,13-14H2,1-5H3/b12-10+
InChIKeyROXDACKKEZWZEK-ZRDIBKRKSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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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Related Compounds

Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
CID 162867535
Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371
Glutaric acid, di(neryl) ester
CID 91694958
Glutaric acid, 3-methylbut-2-en-1-yl cis-hex-3-enyl ester
CID 91694876
Glutaric acid, 3-methylbut-2-en-1-yl oct-3-en-2-yl ester
CID 91694910
Glutaric acid, 3-methylbut-2-en-1-yl 4-methylpent-2-yl ester
CID 91695114
Glutaric acid, hexa-1,5-dien-3-yl 3-methylbut-2-en-1-yl ester
CID 91695118
Glutaric acid, hex-4-en-1-yl 2-methylpent-3-yl ester
CID 91697848
Glutaric acid, hex-4-en-1-yl 3-methylbut-2-yl ester
CID 91697914

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
The IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate (CID 91704760) is 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate.
What is the SMILES notation for 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
The canonical SMILES for 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate is CCCC/C=C/C(C)OC(=O)CCCC(=O)OC(CC)C(C)C.
What is the InChIKey of 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
The InChIKey is ROXDACKKEZWZEK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-8-9-10-12-16(5)22-18(20)13-11-14-19(21)23-17(7-2)15(3)4/h10,12,15-17H,6-9,11,13-14H2,1-5H3/b12-10+.
What are the key properties of 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpentan-3-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate is sourced from PubChem (CID 91704760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).