1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate

C17H30O4 — CID 91706711

IUPAC1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C17H30O4/c1-5-7-8-9-13-20-16(18)11-10-12-17(19)21-15(6-2)14(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3/b8-7+
InChIKeySKIYWHBHRZYHHT-BQYQJAHWSA-N
MW298.42 g/mol
LogP4.03
Rot. Bonds11

About 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate

1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate (PubChem CID 91706711) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
PubChem CID91706711
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C17H30O4/c1-5-7-8-9-13-20-16(18)11-10-12-17(19)21-15(6-2)14(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3/b8-7+
InChIKeySKIYWHBHRZYHHT-BQYQJAHWSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.03
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

1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91715914
1-O-[(E)-dodec-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91705422
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
CID 91694877
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
hex-3-enyl 8-bromooctanoate
CID 175496519
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
hex-3-enyl dec-9-enoate
CID 139415626

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate (CID 91706711) is 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate is CC/C=C/CCOC(=O)CCCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The InChIKey is SKIYWHBHRZYHHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-7-8-9-13-20-16(18)11-10-12-17(19)21-15(6-2)14(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3/b8-7+.
What are the key properties of 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91706711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).