(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane

C20H34O — CID 54182229

IUPAC(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane
SMILESCCCCCCCCC=CC=CC=C[C@H]1O[C@@H]1CCCC
InChIInChI=1S/C20H34O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-19(21-20)17-6-4-2/h12-16,18-20H,3-11,17H2,1-2H3/t19-,20-/m1/s1
InChIKeyPCPNCBZUVPDHGX-WOJBJXKFSA-N
MW290.49 g/mol
LogP6.36
Rot. Bonds13

About (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane

(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane (PubChem CID 54182229) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane.

Molecular Properties

Compound Name(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane
PubChem CID54182229
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane
SMILESCCCCCCCCC=CC=CC=C[C@H]1O[C@@H]1CCCC
InChIInChI=1S/C20H34O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-19(21-20)17-6-4-2/h12-16,18-20H,3-11,17H2,1-2H3/t19-,20-/m1/s1
InChIKeyPCPNCBZUVPDHGX-WOJBJXKFSA-N
XLogP6.36
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
CID 50987889
2-ethenyl-3-tetradec-5-enyloxirane
CID 175141614
2-pentadeca-10,12,14-trienyl-3-pentyloxirane
CID 90702602
(E)-3-(3-butyloxiran-2-yl)prop-2-enal
CID 5352491
8-(3-octyloxiran-2-yl)octa-1,3-dien-1-ol
CID 175142934
(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
CID 175795531
(22E)-heptatetraconta-22,24-diene
CID 56629131
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane
CID 11413296
sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
CID 173420719
(5E,7E)-hexadeca-5,7-diene
CID 13032294

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane?
The IUPAC name of (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane (CID 54182229) is (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane.
What is the SMILES notation for (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane?
The canonical SMILES for (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane is CCCCCCCCC=CC=CC=C[C@H]1O[C@@H]1CCCC.
What is the InChIKey of (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane?
The InChIKey is PCPNCBZUVPDHGX-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H34O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-19(21-20)17-6-4-2/h12-16,18-20H,3-11,17H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane?
(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane has a molecular weight of 290.49 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane is sourced from PubChem (CID 54182229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).