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

C16H26O4 — CID 91694877

IUPAC1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)9-8-10-16(18)20-13-11-14(2)3/h5-6,11H,4,7-10,12-13H2,1-3H3/b6-5+
InChIKeyDQZBJDPMNWWDTG-AATRIKPKSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds10

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

1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91694877) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91694877
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC/C=C/CCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)9-8-10-16(18)20-13-11-14(2)3/h5-6,11H,4,7-10,12-13H2,1-3H3/b6-5+
InChIKeyDQZBJDPMNWWDTG-AATRIKPKSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.57
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

[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91706711
hex-3-enyl 8-bromooctanoate
CID 175496519
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
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
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
bis(hex-3-enyl) propanedioate
CID 54313444
nona-3,6-dienyl butanoate
CID 175586179

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91694877) is 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate is CC/C=C/CCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is DQZBJDPMNWWDTG-AATRIKPKSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)9-8-10-16(18)20-13-11-14(2)3/h5-6,11H,4,7-10,12-13H2,1-3H3/b6-5+.
What are the key properties of 1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 10 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-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91694877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).