ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate

C21H38O4 — CID 14780922

IUPACethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
SMILESCCCCCCCCC[C@]1(C/C=C(\C)C(=O)OCC)COC(C)(C)O1
InChIInChI=1S/C21H38O4/c1-6-8-9-10-11-12-13-15-21(17-24-20(4,5)25-21)16-14-18(3)19(22)23-7-2/h14H,6-13,15-17H2,1-5H3/b18-14+/t21-/m0/s1
InChIKeyNBPOSTYOWRZKDR-TVADFSRQSA-N
MW354.53 g/mol
LogP5.55
Rot. Bonds12

About ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate

ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate (PubChem CID 14780922) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
PubChem CID14780922
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nameethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
SMILESCCCCCCCCC[C@]1(C/C=C(\C)C(=O)OCC)COC(C)(C)O1
InChIInChI=1S/C21H38O4/c1-6-8-9-10-11-12-13-15-21(17-24-20(4,5)25-21)16-14-18(3)19(22)23-7-2/h14H,6-13,15-17H2,1-5H3/b18-14+/t21-/m0/s1
InChIKeyNBPOSTYOWRZKDR-TVADFSRQSA-N
XLogP5.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.55
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'}

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Related Compounds

(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
ethyl (3aR,5Z,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 11268895
ethyl (E)-3-[(2S,4R,5S)-5-[(E)-9-hydroxy-3-methylnon-3-en-7-ynyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
CID 11361830
ethyl (1S,2R,4E,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-4,7-diene-5-carboxylate
CID 16126582
ethyl (E,4S,8R)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldec-2-enoate
CID 24822385
Ethyl 10,11-(isopropylidenedioxy)-10-methyl-7-oxo-8-tridecenoate
CID 129803760
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate
CID 134867385
ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 134918884
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-7-allyl-2,2-dimethyl-4-(3-methoxycarbonyl-2-methylallyl)-
CID 5363142
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-3-allyl-2,2-dimethyl-6-(3-methoxycarbonyl-2-methylallyl)-
CID 5363809
methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
CID 11131090

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate (CID 14780922) is ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate is CCCCCCCCC[C@]1(C/C=C(\C)C(=O)OCC)COC(C)(C)O1.
What is the InChIKey of ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The InChIKey is NBPOSTYOWRZKDR-TVADFSRQSA-N. The full InChI is InChI=1S/C21H38O4/c1-6-8-9-10-11-12-13-15-21(17-24-20(4,5)25-21)16-14-18(3)19(22)23-7-2/h14H,6-13,15-17H2,1-5H3/b18-14+/t21-/m0/s1.
What are the key properties of ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4S)-2,2-dimethyl-4-nonyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 14780922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).