1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate

C14H22O4 — CID 91697840

IUPAC1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCC/C=C/CCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C14H22O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3/b6-5+,9-8+
InChIKeyFUNUUOONRYZMBG-HHWLVVFRSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds8

About 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate

1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate (PubChem CID 91697840) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
PubChem CID91697840
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCC/C=C/CCOC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C14H22O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3/b6-5+,9-8+
InChIKeyFUNUUOONRYZMBG-HHWLVVFRSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate with MolForge

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Related Compounds

(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
CID 87622637
1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
CID 91697881
1-O-decyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
CID 91697820
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464
[(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
CID 20833816
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
[(E)-hex-3-enyl] carbonochloridate
CID 13308511
bis(hex-3-enyl) propanedioate
CID 54313444
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate (CID 91697840) is 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate is CC/C=C/CCOC(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
The InChIKey is FUNUUOONRYZMBG-HHWLVVFRSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3/b6-5+,9-8+.
What are the key properties of 1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate?
1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 8 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] 4-O-(2-methylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91697840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).