ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate

C20H36O4 — CID 85354286

IUPACethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate
SMILESC=C(C)CCCC(C(=O)OCC)C(CC(OCC)OCC)C(=C)C
InChIInChI=1S/C20H36O4/c1-8-22-19(23-9-2)14-18(16(6)7)17(20(21)24-10-3)13-11-12-15(4)5/h17-19H,4,6,8-14H2,1-3,5,7H3
InChIKeyUGXOCNYUETUCMI-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.89
Rot. Bonds14

About ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate

ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate (PubChem CID 85354286) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate.

Molecular Properties

Compound Nameethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate
PubChem CID85354286
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nameethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate
SMILESC=C(C)CCCC(C(=O)OCC)C(CC(OCC)OCC)C(=C)C
InChIInChI=1S/C20H36O4/c1-8-22-19(23-9-2)14-18(16(6)7)17(20(21)24-10-3)13-11-12-15(4)5/h17-19H,4,6,8-14H2,1-3,5,7H3
InChIKeyUGXOCNYUETUCMI-UHFFFAOYSA-N
XLogP4.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate
CID 10494586
ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
CID 58666215
5,5-diethoxy-2-methylpent-1-ene
CID 131855560
ethyl 2-ethyl-3-hydroxy-4-methylpent-4-enoate
CID 66038588
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
ethyl (2S)-4,4-diethoxy-2-fluorobutanoate
CID 95970314
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049
ethyl 2-(diethoxymethyl)pentanoate
CID 24973425
(2S)-2,6-dimethylhept-6-enoic acid
CID 57381237
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
ethyl 2-[ethoxy(hydroxy)methyl]pentanoate
CID 123662696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate?
The IUPAC name of ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate (CID 85354286) is ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate.
What is the SMILES notation for ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate?
The canonical SMILES for ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate is C=C(C)CCCC(C(=O)OCC)C(CC(OCC)OCC)C(=C)C.
What is the InChIKey of ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate?
The InChIKey is UGXOCNYUETUCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-8-22-19(23-9-2)14-18(16(6)7)17(20(21)24-10-3)13-11-12-15(4)5/h17-19H,4,6,8-14H2,1-3,5,7H3.
What are the key properties of ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate?
ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate has a molecular weight of 340.50 g/mol, XLogP of 4.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate is sourced from PubChem (CID 85354286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).