ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate

C16H28O3 — CID 57338512

IUPACethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CC(C)C
InChIInChI=1S/C16H28O3/c1-7-18-16(17)14-9-13(11(4)5)15(8-10(2)3)19-12(14)6/h10,12-15H,4,7-9H2,1-3,5-6H3/t12-,13+,14+,15+/m1/s1
InChIKeyVRKIRVNNJREXPH-QPSCCSFWSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds5

About ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate

ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate (PubChem CID 57338512) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
PubChem CID57338512
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CC(C)C
InChIInChI=1S/C16H28O3/c1-7-18-16(17)14-9-13(11(4)5)15(8-10(2)3)19-12(14)6/h10,12-15H,4,7-9H2,1-3,5-6H3/t12-,13+,14+,15+/m1/s1
InChIKeyVRKIRVNNJREXPH-QPSCCSFWSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6S)-6-methyl-2-(2-methylpropyl)-3-prop-1-en-2-yloxane
CID 25421543
ethyl (2R,3R,5S,6R)-6-(4-methoxycarbonylphenyl)-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338561
ethyl (2R,3R,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338608
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate
CID 10774911
ethyl 2-(C-ethenyl-N-propan-2-ylcarbonimidoyl)cyclopropane-1-carboxylate
CID 166678314
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate (CID 57338512) is ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate is C=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CC(C)C.
What is the InChIKey of ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
The InChIKey is VRKIRVNNJREXPH-QPSCCSFWSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-18-16(17)14-9-13(11(4)5)15(8-10(2)3)19-12(14)6/h10,12-15H,4,7-9H2,1-3,5-6H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate is sourced from PubChem (CID 57338512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).