methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate

C18H32O4 — CID 71439512

IUPACmethyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
SMILESCCC=CC(CC)CC1(C)CC(CC)C(CC(=O)OC)OO1
InChIInChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3
InChIKeyCWUVZQMWRPJSFS-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.44
Rot. Bonds8

About methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate

methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate (PubChem CID 71439512) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
PubChem CID71439512
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
SMILESCCC=CC(CC)CC1(C)CC(CC)C(CC(=O)OC)OO1
InChIInChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3
InChIKeyCWUVZQMWRPJSFS-UHFFFAOYSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate
CID 11595797
methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate
CID 101070279
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 11023456
methyl (3R,4R)-4-[[(2R,4R)-4-ethyl-5-hydroxy-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10957165
(E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid
CID 46871893
(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde
CID 46189219
methyl 2-(4-ethyl-2,3-dihydroxycyclopentyl)acetate
CID 146165035
methyl 2-[(5R)-3,5-diethyl-5-[(2R)-2-ethylhex-3-enyl]furan-2-ylidene]acetate
CID 162878274
methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate
CID 66559750
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate (CID 71439512) is methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate is CCC=CC(CC)CC1(C)CC(CC)C(CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate?
The InChIKey is CWUVZQMWRPJSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3.
What are the key properties of methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate?
methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate has a molecular weight of 312.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 71439512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).