1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate

C15H26O4 — CID 91713854

IUPAC1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-5-8-13(4)19-15(17)10-7-6-9-14(16)18-11-12(2)3/h5,12-13H,1,6-11H2,2-4H3
InChIKeyBAVPTJDUNMBIIK-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.25
Rot. Bonds10

About 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate

1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate (PubChem CID 91713854) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate
PubChem CID91713854
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-5-8-13(4)19-15(17)10-7-6-9-14(16)18-11-12(2)3/h5,12-13H,1,6-11H2,2-4H3
InChIKeyBAVPTJDUNMBIIK-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

Hexyl 2-methyl-4-pentenoate
CID 57351134
Ethyl 6-heptenoate
CID 560341
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Adipic acid, butyl pent-4-en-2-yl ester
CID 91713855
Hexyl hex-5-enoate
CID 71334541
2-Methylpropyl oct-7-enoate
CID 71334542
Hexanoic acid, 5-hexenyl ester
CID 549099
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
[(3S)-3-methylhex-5-en-2-yl] hex-5-enoate
CID 162414695
Ethyl 3-ethenylhexanoate
CID 10080811
Methyl 2-butyl-3-butenoate
CID 12739557
t-Butyl 6-heptenoate
CID 14468079

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate (CID 91713854) is 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate is C=CCC(C)OC(=O)CCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate?
The InChIKey is BAVPTJDUNMBIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-8-13(4)19-15(17)10-7-6-9-14(16)18-11-12(2)3/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate?
1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate 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 1-O-(2-methylpropyl) 6-O-pent-4-en-2-yl hexanedioate is sourced from PubChem (CID 91713854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).