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

C14H24O4 — CID 91692699

IUPAC1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C14H24O4/c1-5-7-10-17-13(15)8-9-14(16)18-12(6-2)11(3)4/h5,11-12H,1,6-10H2,2-4H3
InChIKeyZVWULLAPTPTTEP-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds9

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

1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate (PubChem CID 91692699) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate
PubChem CID91692699
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C14H24O4/c1-5-7-10-17-13(15)8-9-14(16)18-12(6-2)11(3)4/h5,11-12H,1,6-10H2,2-4H3
InChIKeyZVWULLAPTPTTEP-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
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

Succinic acid, 3-methylbut-2-yl but-3-en-1-yl ester
CID 91692698
Succinic acid, isohexyl pent-4-enyl ester
CID 91694457
Succinic acid, isohexyl 3-methylbut-3-enyl ester
CID 91694458
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, 2-methylpent-3-yl pent-4-en-1-yl ester
CID 91694820
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
Succinic acid, 3-methylbut-2-yl pent-4-en-2-yl ester
CID 91695773

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate (CID 91692699) is 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate is C=CCCOC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate?
The InChIKey is ZVWULLAPTPTTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-10-17-13(15)8-9-14(16)18-12(6-2)11(3)4/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate?
1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 4-O-(2-methylpentan-3-yl) butanedioate is sourced from PubChem (CID 91692699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).