methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate

C16H26O3 — CID 162922478

IUPACmethyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)[C@H]1CCC(C)(C)O1
InChIInChI=1S/C16H26O3/c1-12(11-15(17)18-5)7-6-8-13(2)14-9-10-16(3,4)19-14/h8,11,14H,6-7,9-10H2,1-5H3/b12-11+,13-8+/t14-/m1/s1
InChIKeyDDRPTKPVVFJQRF-GDFAELGLSA-N
MW266.38 g/mol
LogP3.79
Rot. Bonds5

About methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate

methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate (PubChem CID 162922478) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
PubChem CID162922478
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)[C@H]1CCC(C)(C)O1
InChIInChI=1S/C16H26O3/c1-12(11-15(17)18-5)7-6-8-13(2)14-9-10-16(3,4)19-14/h8,11,14H,6-7,9-10H2,1-5H3/b12-11+,13-8+/t14-/m1/s1
InChIKeyDDRPTKPVVFJQRF-GDFAELGLSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E,9E)-10-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylundeca-5,9-dien-2-one
CID 162882478
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
N-hydroxy-5,5-dimethyloxolane-2-carboxamide
CID 131176914
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
CID 101009709
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 101004450
methyl (Z)-6-bromo-3-methylhex-2-enoate
CID 11333510
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate (CID 162922478) is methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate is COC(=O)/C=C(\C)CC/C=C(\C)[C@H]1CCC(C)(C)O1.
What is the InChIKey of methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate?
The InChIKey is DDRPTKPVVFJQRF-GDFAELGLSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(11-15(17)18-5)7-6-8-13(2)14-9-10-16(3,4)19-14/h8,11,14H,6-7,9-10H2,1-5H3/b12-11+,13-8+/t14-/m1/s1.
What are the key properties of methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate?
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate is sourced from PubChem (CID 162922478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).