octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate

C16H30O4 — CID 11129897

IUPACoctyl (E)-5,5-dimethoxy-3-methylpent-2-enoate
SMILESCCCCCCCCOC(=O)/C=C(\C)CC(OC)OC
InChIInChI=1S/C16H30O4/c1-5-6-7-8-9-10-11-20-15(17)12-14(2)13-16(18-3)19-4/h12,16H,5-11,13H2,1-4H3/b14-12+
InChIKeyPMMLSFTUHDNIKJ-WYMLVPIESA-N
MW286.41 g/mol
LogP3.85
Rot. Bonds12

About octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate

octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate (PubChem CID 11129897) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-5,5-dimethoxy-3-methylpent-2-enoate
PubChem CID11129897
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Nameoctyl (E)-5,5-dimethoxy-3-methylpent-2-enoate
SMILESCCCCCCCCOC(=O)/C=C(\C)CC(OC)OC
InChIInChI=1S/C16H30O4/c1-5-6-7-8-9-10-11-20-15(17)12-14(2)13-16(18-3)19-4/h12,16H,5-11,13H2,1-4H3/b14-12+
InChIKeyPMMLSFTUHDNIKJ-WYMLVPIESA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Fumaric acid, 3-methylbut-3-enyl undecyl ester
CID 91694442
methyl (E)-9,9-dimethoxynon-2-enoate
CID 11746444
Fumaric acid, 3-methylbut-3-enyl octyl ester
CID 91694428
Fumaric acid, 3-methylbut-3-enyl nonyl ester
CID 91694429
Fumaric acid, decyl 3-methylbut-3-enyl ester
CID 91694441
Fumaric acid, dodecyl 3-methylbut-3-enyl ester
CID 91694443
Fumaric acid, 3-methylbut-3-enyl tridecyl ester
CID 91694444
Fumaric acid, 3-methylbut-3-enyl tetradecyl ester
CID 91694445
Fumaric acid, 3-methylbut-3-enyl pentadecyl ester
CID 91694446
Fumaric acid, hexadecyl 3-methylbut-3-enyl ester
CID 91694447
Fumaric acid, heptadecyl 3-methylbut-3-enyl ester
CID 91694448
Fumaric acid, 3-methylbut-3-enyl octadecyl ester
CID 91694449

Frequently Asked Questions

What is the IUPAC name of octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate?
The IUPAC name of octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate (CID 11129897) is octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate.
What is the SMILES notation for octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate?
The canonical SMILES for octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate is CCCCCCCCOC(=O)/C=C(\C)CC(OC)OC.
What is the InChIKey of octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate?
The InChIKey is PMMLSFTUHDNIKJ-WYMLVPIESA-N. The full InChI is InChI=1S/C16H30O4/c1-5-6-7-8-9-10-11-20-15(17)12-14(2)13-16(18-3)19-4/h12,16H,5-11,13H2,1-4H3/b14-12+.
What are the key properties of octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate?
octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate has a molecular weight of 286.41 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate is sourced from PubChem (CID 11129897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).