2-pentyl-3-[(Z)-undec-2-enyl]oxirane

C18H34O — CID 56936248

IUPAC2-pentyl-3-[(Z)-undec-2-enyl]oxirane
SMILESCCCCCCCC/C=C\CC1OC1CCCCC
InChIInChI=1S/C18H34O/c1-3-5-7-8-9-10-11-12-14-16-18-17(19-18)15-13-6-4-2/h12,14,17-18H,3-11,13,15-16H2,1-2H3/b14-12-
InChIKeyCOQRQSCRFMSUDY-OWBHPGMISA-N
MW266.47 g/mol
LogP6.03
Rot. Bonds13

About 2-pentyl-3-[(Z)-undec-2-enyl]oxirane

2-pentyl-3-[(Z)-undec-2-enyl]oxirane (PubChem CID 56936248) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is 2-pentyl-3-[(Z)-undec-2-enyl]oxirane.

Molecular Properties

Compound Name2-pentyl-3-[(Z)-undec-2-enyl]oxirane
PubChem CID56936248
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Name2-pentyl-3-[(Z)-undec-2-enyl]oxirane
SMILESCCCCCCCC/C=C\CC1OC1CCCCC
InChIInChI=1S/C18H34O/c1-3-5-7-8-9-10-11-12-14-16-18-17(19-18)15-13-6-4-2/h12,14,17-18H,3-11,13,15-16H2,1-2H3/b14-12-
InChIKeyCOQRQSCRFMSUDY-OWBHPGMISA-N
XLogP6.03
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 56.03
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

1,2-Epoxy-5,9-cyclododecadiene
CID 5357430
17-Oxabicyclo[14.1.0]heptadec-8-ene
CID 19838536
1,2-Epoxy-cyclohexadec-9-ene
CID 54230859
17-Oxabicyclo(14.1.0)heptadec-8-ene
CID 56841879
Oxirane, 2-(((9Z)-9-octadecen-1-yloxy)methyl)-
CID 6435878
trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
9R,10S-Epoxy-3Z,6Z-heneicosadiene
CID 11833742
6R,7S-Epoxy-3Z,9Z-nonadecadiene
CID 14699897
9,10-Epoxy-1,5-cyclododecadiene
CID 6025413
9R,10S-Epoxy-6Z-heneicosene
CID 11809018
3S,4R-epoxy-6Z,9Z-heptadecadiene
CID 14681521
3R,4S-epoxy-6Z,9Z-heptadecadiene
CID 14681522

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-3-[(Z)-undec-2-enyl]oxirane?
The IUPAC name of 2-pentyl-3-[(Z)-undec-2-enyl]oxirane (CID 56936248) is 2-pentyl-3-[(Z)-undec-2-enyl]oxirane.
What is the SMILES notation for 2-pentyl-3-[(Z)-undec-2-enyl]oxirane?
The canonical SMILES for 2-pentyl-3-[(Z)-undec-2-enyl]oxirane is CCCCCCCC/C=C\CC1OC1CCCCC.
What is the InChIKey of 2-pentyl-3-[(Z)-undec-2-enyl]oxirane?
The InChIKey is COQRQSCRFMSUDY-OWBHPGMISA-N. The full InChI is InChI=1S/C18H34O/c1-3-5-7-8-9-10-11-12-14-16-18-17(19-18)15-13-6-4-2/h12,14,17-18H,3-11,13,15-16H2,1-2H3/b14-12-.
What are the key properties of 2-pentyl-3-[(Z)-undec-2-enyl]oxirane?
2-pentyl-3-[(Z)-undec-2-enyl]oxirane has a molecular weight of 266.47 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-3-[(Z)-undec-2-enyl]oxirane is sourced from PubChem (CID 56936248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).