2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate

C24H32O6-2 — CID 18177546

IUPAC2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate
SMILESCCCCCC1OC1Cc1c(C(=O)[O-])ccc(C(=O)[O-])c1CC1OC1CCCCC
InChIInChI=1S/C24H34O6/c1-3-5-7-9-19-21(29-19)13-17-15(23(25)26)11-12-16(24(27)28)18(17)14-22-20(30-22)10-8-6-4-2/h11-12,19-22H,3-10,13-14H2,1-2H3,(H,25,26)(H,27,28)/p-2
InChIKeyDRNLVDGEVLHEQN-UHFFFAOYSA-L
MW416.51 g/mol
LogP2.19
Rot. Bonds14

About 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate

2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate (PubChem CID 18177546) has the molecular formula C24H32O6-2 and a molecular weight of 416.51 g/mol. Its IUPAC name is 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate.

Molecular Properties

Compound Name2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate
PubChem CID18177546
Molecular FormulaC24H32O6-2
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate
SMILESCCCCCC1OC1Cc1c(C(=O)[O-])ccc(C(=O)[O-])c1CC1OC1CCCCC
InChIInChI=1S/C24H34O6/c1-3-5-7-9-19-21(29-19)13-17-15(23(25)26)11-12-16(24(27)28)18(17)14-22-20(30-22)10-8-6-4-2/h11-12,19-22H,3-10,13-14H2,1-2H3,(H,25,26)(H,27,28)/p-2
InChIKeyDRNLVDGEVLHEQN-UHFFFAOYSA-L
XLogP2.19
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis[3-(3-heptyloxiran-2-yl)propyl]but-2-enedioate
CID 22597284
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
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
3-(3-pentyloxiran-2-yl)propan-1-ol
CID 18506419
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate?
The IUPAC name of 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate (CID 18177546) is 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate.
What is the SMILES notation for 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate?
The canonical SMILES for 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate is CCCCCC1OC1Cc1c(C(=O)[O-])ccc(C(=O)[O-])c1CC1OC1CCCCC.
What is the InChIKey of 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate?
The InChIKey is DRNLVDGEVLHEQN-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34O6/c1-3-5-7-9-19-21(29-19)13-17-15(23(25)26)11-12-16(24(27)28)18(17)14-22-20(30-22)10-8-6-4-2/h11-12,19-22H,3-10,13-14H2,1-2H3,(H,25,26)(H,27,28)/p-2.
What are the key properties of 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate?
2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate has a molecular weight of 416.51 g/mol, XLogP of 2.19, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate is sourced from PubChem (CID 18177546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).