(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane

C22H42O — CID 100991951

IUPAC(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
SMILESCCCCCCCCCCCC/C=C\C[C@H]1O[C@@H]1CCCCC
InChIInChI=1S/C22H42O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-22-21(23-22)19-17-6-4-2/h16,18,21-22H,3-15,17,19-20H2,1-2H3/b18-16-/t21-,22-/m1/s1
InChIKeyAYSSQAAUOFCRTO-QGSCIIRKSA-N
MW322.58 g/mol
LogP7.59
Rot. Bonds17

About (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane

(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane (PubChem CID 100991951) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane.

Molecular Properties

Compound Name(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
PubChem CID100991951
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
SMILESCCCCCCCCCCCC/C=C\C[C@H]1O[C@@H]1CCCCC
InChIInChI=1S/C22H42O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-22-21(23-22)19-17-6-4-2/h16,18,21-22H,3-15,17,19-20H2,1-2H3/b18-16-/t21-,22-/m1/s1
InChIKeyAYSSQAAUOFCRTO-QGSCIIRKSA-N
XLogP7.59
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
CID 91749865
2-[(Z)-10-methoxydec-2-enyl]-3-pentyloxirane
CID 87533114
2-pentadec-2-enyl-3-pent-2-enyloxirane
CID 173213493
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
CID 171042832
(2R,3R)-2-octa-2,5-dienyl-3-undecyloxirane
CID 175130778
2-[(Z)-dodec-2-enyl]-3-[(3-ethyloxiran-2-yl)methyl]oxirane
CID 101109475
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane?
The IUPAC name of (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane (CID 100991951) is (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane.
What is the SMILES notation for (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane?
The canonical SMILES for (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane is CCCCCCCCCCCC/C=C\C[C@H]1O[C@@H]1CCCCC.
What is the InChIKey of (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane?
The InChIKey is AYSSQAAUOFCRTO-QGSCIIRKSA-N. The full InChI is InChI=1S/C22H42O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-22-21(23-22)19-17-6-4-2/h16,18,21-22H,3-15,17,19-20H2,1-2H3/b18-16-/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane?
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane has a molecular weight of 322.58 g/mol, XLogP of 7.59, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane is sourced from PubChem (CID 100991951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).