(Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate

C28H46O6-2 — CID 22597284

IUPAC(Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate
SMILESCCCCCCCC1OC1CCC/C(C(=O)[O-])=C(\CCCC1OC1CCCCCCC)C(=O)[O-]
InChIInChI=1S/C28H48O6/c1-3-5-7-9-11-17-23-25(33-23)19-13-15-21(27(29)30)22(28(31)32)16-14-20-26-24(34-26)18-12-10-8-6-4-2/h23-26H,3-20H2,1-2H3,(H,29,30)(H,31,32)/p-2/b22-21-
InChIKeyBPJAIZKCDIIHAI-DQRAZIAOSA-L
MW478.67 g/mol
LogP4.38
Rot. Bonds22

About (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate

(Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate (PubChem CID 22597284) has the molecular formula C28H46O6-2 and a molecular weight of 478.67 g/mol. Its IUPAC name is (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate.

Molecular Properties

Compound Name(Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate
PubChem CID22597284
Molecular FormulaC28H46O6-2
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name(Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate
SMILESCCCCCCCC1OC1CCC/C(C(=O)[O-])=C(\CCCC1OC1CCCCCCC)C(=O)[O-]
InChIInChI=1S/C28H48O6/c1-3-5-7-9-11-17-23-25(33-23)19-13-15-21(27(29)30)22(28(31)32)16-14-20-26-24(34-26)18-12-10-8-6-4-2/h23-26H,3-20H2,1-2H3,(H,29,30)(H,31,32)/p-2/b22-21-
InChIKeyBPJAIZKCDIIHAI-DQRAZIAOSA-L
XLogP4.38
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate with MolForge

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Related Compounds

(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
2-butyl-3-undecyloxirane
CID 88518775
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
N,N-dimethyl-8-(3-octyloxiran-2-yl)octanamide
CID 19889031
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate?
The IUPAC name of (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate (CID 22597284) is (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate.
What is the SMILES notation for (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate?
The canonical SMILES for (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate is CCCCCCCC1OC1CCC/C(C(=O)[O-])=C(\CCCC1OC1CCCCCCC)C(=O)[O-].
What is the InChIKey of (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate?
The InChIKey is BPJAIZKCDIIHAI-DQRAZIAOSA-L. The full InChI is InChI=1S/C28H48O6/c1-3-5-7-9-11-17-23-25(33-23)19-13-15-21(27(29)30)22(28(31)32)16-14-20-26-24(34-26)18-12-10-8-6-4-2/h23-26H,3-20H2,1-2H3,(H,29,30)(H,31,32)/p-2/b22-21-.
What are the key properties of (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate?
(Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate has a molecular weight of 478.67 g/mol, XLogP of 4.38, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate is sourced from PubChem (CID 22597284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).