4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate

C14H20O5 — CID 139813864

IUPAC4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCCCC/C=C/C=C(\O)COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C14H20O5/c1-3-4-5-6-7-8-12(15)11-19-14(17)10-9-13(16)18-2/h6-10,15H,3-5,11H2,1-2H3/b7-6+,10-9-,12-8-
InChIKeyKTSUOMPHXYFQPZ-LMDBGGMASA-N
MW268.31 g/mol
LogP2.45
Rot. Bonds8

About 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 139813864) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID139813864
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCCCC/C=C/C=C(\O)COC(=O)/C=C\C(=O)OC
InChIInChI=1S/C14H20O5/c1-3-4-5-6-7-8-12(15)11-19-14(17)10-9-13(16)18-2/h6-10,15H,3-5,11H2,1-2H3/b7-6+,10-9-,12-8-
InChIKeyKTSUOMPHXYFQPZ-LMDBGGMASA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
methyl (E)-hept-2-enoate
CID 5368087
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
(2-methoxy-2-oxoethyl) hexadec-2-enoate
CID 151623289
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529789
(5Z)-dodeca-5,7-dien-5-ol
CID 87161212
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
(2E,4E)-2-[(E)-prop-1-enyl]nona-2,4-dienoic acid
CID 143619943
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate (CID 139813864) is 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate is CCCC/C=C/C=C(\O)COC(=O)/C=C\C(=O)OC.
What is the InChIKey of 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is KTSUOMPHXYFQPZ-LMDBGGMASA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-6-7-8-12(15)11-19-14(17)10-9-13(16)18-2/h6-10,15H,3-5,11H2,1-2H3/b7-6+,10-9-,12-8-.
What are the key properties of 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 268.31 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 139813864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).