dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate

C16H26O5 — CID 123597709

IUPACdimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate
SMILESCCCCCCC[C@@H]1O[C@H]1C=C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-9-13-14(21-13)10-12(16(18)20-3)11-15(17)19-2/h10,13-14H,4-9,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyURBJAYHSFYCUJH-KBPBESRZSA-N
MW298.38 g/mol
LogP2.78
Rot. Bonds10

About dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate

dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate (PubChem CID 123597709) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate
PubChem CID123597709
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namedimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate
SMILESCCCCCCC[C@@H]1O[C@H]1C=C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-9-13-14(21-13)10-12(16(18)20-3)11-15(17)19-2/h10,13-14H,4-9,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyURBJAYHSFYCUJH-KBPBESRZSA-N
XLogP2.78
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
methyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664772

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate?
The IUPAC name of dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate (CID 123597709) is dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate.
What is the SMILES notation for dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate?
The canonical SMILES for dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate is CCCCCCC[C@@H]1O[C@H]1C=C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate?
The InChIKey is URBJAYHSFYCUJH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-5-6-7-8-9-13-14(21-13)10-12(16(18)20-3)11-15(17)19-2/h10,13-14H,4-9,11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate?
dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S,3S)-3-heptyloxiran-2-yl]methylidene]butanedioate is sourced from PubChem (CID 123597709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).