4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate

C15H26O4 — CID 91694820

IUPAC4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C15H26O4/c1-5-7-8-11-18-14(16)9-10-15(17)19-13(6-2)12(3)4/h5,12-13H,1,6-11H2,2-4H3
InChIKeyWFCIFUCCUMUYAU-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.25
Rot. Bonds10

About 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate

4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate (PubChem CID 91694820) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate
PubChem CID91694820
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C15H26O4/c1-5-7-8-11-18-14(16)9-10-15(17)19-13(6-2)12(3)4/h5,12-13H,1,6-11H2,2-4H3
InChIKeyWFCIFUCCUMUYAU-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.25
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

[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
Succinic acid, 3-methylbut-2-yl but-3-en-1-yl ester
CID 91692698
Succinic acid, 2-methylpent-3-yl but-3-en-1-yl ester
CID 91692699
Succinic acid, isohexyl pent-4-enyl ester
CID 91694457
4-Pentenoic acid, 2-methyl-, 4-methyl-2-pentyl ester
CID 91694715
Succinic acid, 3-methylbut-2-yl 3-methylbut-3-en-1-yl ester
CID 91694814
Succinic acid, 3-methylbut-2-yl pent-4-en-1-yl ester
CID 91694848
Succinic acid, 2-methylpent-3-yl pent-4-en-2-yl ester
CID 91694905
Succinic acid, 2-methylpent-3-yl cis-pent-2-en-1-yl ester
CID 91694906
Succinic acid, di(pent-4-en-2-yl) ester
CID 91695037
Succinic acid, 2-methylpent-3-yl non-3-en-1-yl ester
CID 91695148

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate (CID 91694820) is 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate?
The InChIKey is WFCIFUCCUMUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-7-8-11-18-14(16)9-10-15(17)19-13(6-2)12(3)4/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-pent-4-enyl butanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.25, 10 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-pent-4-enyl butanedioate is sourced from PubChem (CID 91694820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).