6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate

C14H22O4 — CID 134855415

IUPAC6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate
SMILESCCCCCC(=C/C(=O)OC)/C=C/C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-6-7-8-12(11-14(16)17-3)9-10-13(15)18-5-2/h9-11H,4-8H2,1-3H3/b10-9+,12-11-
InChIKeyXVMDQGWXKYVZNN-PVHUKWJHSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds8

About 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate

6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate (PubChem CID 134855415) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate.

Molecular Properties

Compound Name6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate
PubChem CID134855415
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate
SMILESCCCCCC(=C/C(=O)OC)/C=C/C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-6-7-8-12(11-14(16)17-3)9-10-13(15)18-5-2/h9-11H,4-8H2,1-3H3/b10-9+,12-11-
InChIKeyXVMDQGWXKYVZNN-PVHUKWJHSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Geranyl tiglate
CID 5367785
Ethyl (E)-2-heptenoate
CID 5358363
Ethyl 2-decenoate, (2E)-
CID 5463904
Methyl 2-nonenoate
CID 5368076
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455
Ethyl 2-octenoate, (2E)-
CID 5364399
Propyl 2,4-decadienoate, (2E,4E)-
CID 5362592
Butyl 2-decenoate
CID 5463906
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate?
The IUPAC name of 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate (CID 134855415) is 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate.
What is the SMILES notation for 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate?
The canonical SMILES for 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate is CCCCCC(=C/C(=O)OC)/C=C/C(=O)OCC.
What is the InChIKey of 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate?
The InChIKey is XVMDQGWXKYVZNN-PVHUKWJHSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-6-7-8-12(11-14(16)17-3)9-10-13(15)18-5-2/h9-11H,4-8H2,1-3H3/b10-9+,12-11-.
What are the key properties of 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate?
6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate is sourced from PubChem (CID 134855415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).