2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane

C17H30O — CID 56936240

IUPAC2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
SMILESCC/C=C\C/C=C\CC1OC1CCCCCCC
InChIInChI=1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3/b7-5-,13-11-
InChIKeyXKXHPEFHBVBMGF-DPTWWRMPSA-N
MW250.43 g/mol
LogP5.42
Rot. Bonds11

About 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane

2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane (PubChem CID 56936240) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane.

Molecular Properties

Compound Name2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
PubChem CID56936240
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
SMILESCC/C=C\C/C=C\CC1OC1CCCCCCC
InChIInChI=1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3/b7-5-,13-11-
InChIKeyXKXHPEFHBVBMGF-DPTWWRMPSA-N
XLogP5.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.42
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-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The IUPAC name of 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane (CID 56936240) is 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane.
What is the SMILES notation for 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The canonical SMILES for 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane is CC/C=C\C/C=C\CC1OC1CCCCCCC.
What is the InChIKey of 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The InChIKey is XKXHPEFHBVBMGF-DPTWWRMPSA-N. The full InChI is InChI=1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3/b7-5-,13-11-.
What are the key properties of 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane has a molecular weight of 250.43 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane is sourced from PubChem (CID 56936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).