ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate

C13H22O4 — CID 10800203

IUPACethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-4-15-12(14)10-11(2)6-5-7-13(3)16-8-9-17-13/h10H,4-9H2,1-3H3/b11-10+
InChIKeyQCCHPEAXPUBDEN-ZHACJKMWSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate

ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate (PubChem CID 10800203) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
PubChem CID10800203
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-4-15-12(14)10-11(2)6-5-7-13(3)16-8-9-17-13/h10H,4-9H2,1-3H3/b11-10+
InChIKeyQCCHPEAXPUBDEN-ZHACJKMWSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-Linifolone
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Ethyl 2-(4,4-dimethoxycyclohexylidene)acetate
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(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
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[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
CID 5387033
Fluoro 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetate
CID 143317445
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)-2-fluoroacetate
CID 163240178
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
(2E)-5-(1,3-Dioxolan-2-YL)-3-methyl-2-pentenyl acetate
CID 10262675

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate (CID 10800203) is ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate is CCOC(=O)/C=C(\C)CCCC1(C)OCCO1.
What is the InChIKey of ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
The InChIKey is QCCHPEAXPUBDEN-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-15-12(14)10-11(2)6-5-7-13(3)16-8-9-17-13/h10H,4-9H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate is sourced from PubChem (CID 10800203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).