1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate

C16H28O4 — CID 91698308

IUPAC1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C16H28O4/c1-5-7-8-9-12-19-15(17)10-11-16(18)20-14(6-2)13(3)4/h8-9,13-14H,5-7,10-12H2,1-4H3/b9-8-
InChIKeyINVDPNNBCFBNJK-HJWRWDBZSA-N
MW284.40 g/mol
LogP3.64
Rot. Bonds10

About 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate

1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate (PubChem CID 91698308) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate
PubChem CID91698308
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C16H28O4/c1-5-7-8-9-12-19-15(17)10-11-16(18)20-14(6-2)13(3)4/h8-9,13-14H,5-7,10-12H2,1-4H3/b9-8-
InChIKeyINVDPNNBCFBNJK-HJWRWDBZSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate?
The IUPAC name of 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate (CID 91698308) is 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate?
The canonical SMILES for 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate is CCC/C=C\COC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate?
The InChIKey is INVDPNNBCFBNJK-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-8-9-12-19-15(17)10-11-16(18)20-14(6-2)13(3)4/h8-9,13-14H,5-7,10-12H2,1-4H3/b9-8-.
What are the key properties of 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate?
1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-hex-2-enyl] 4-O-(2-methylpentan-3-yl) butanedioate is sourced from PubChem (CID 91698308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).