2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane

C18H32O — CID 176863262

IUPAC2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane
SMILESC=CC/C=C\CC1OC1CCCCCCCC(C)C
InChIInChI=1S/C18H32O/c1-4-5-6-11-14-17-18(19-17)15-12-9-7-8-10-13-16(2)3/h4,6,11,16-18H,1,5,7-10,12-15H2,2-3H3/b11-6-
InChIKeyNJSWEFSFSAPDML-WDZFZDKYSA-N
MW264.45 g/mol
LogP5.66
Rot. Bonds12

About 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane

2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane (PubChem CID 176863262) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane.

Molecular Properties

Compound Name2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane
PubChem CID176863262
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane
SMILESC=CC/C=C\CC1OC1CCCCCCCC(C)C
InChIInChI=1S/C18H32O/c1-4-5-6-11-14-17-18(19-17)15-12-9-7-8-10-13-16(2)3/h4,6,11,16-18H,1,5,7-10,12-15H2,2-3H3/b11-6-
InChIKeyNJSWEFSFSAPDML-WDZFZDKYSA-N
XLogP5.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.66
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

2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
CID 91749865
2-octa-2,5,7-trienyl-3-undecyloxirane
CID 54081702
(2R,3S)-2-[(2Z,5Z)-octa-2,5,7-trienyl]-3-undecyloxirane
CID 14333997
(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
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane
CID 56936249
[(2R,3S)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102159
[(2S,3R)-3-(5-methylhexyl)oxiran-2-yl]methanol
CID 14102158
(2R,3S)-2-[(2E)-penta-2,4-dienyl]-3-undecyloxirane
CID 141312981
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane?
The IUPAC name of 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane (CID 176863262) is 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane.
What is the SMILES notation for 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane?
The canonical SMILES for 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane is C=CC/C=C\CC1OC1CCCCCCCC(C)C.
What is the InChIKey of 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane?
The InChIKey is NJSWEFSFSAPDML-WDZFZDKYSA-N. The full InChI is InChI=1S/C18H32O/c1-4-5-6-11-14-17-18(19-17)15-12-9-7-8-10-13-16(2)3/h4,6,11,16-18H,1,5,7-10,12-15H2,2-3H3/b11-6-.
What are the key properties of 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane?
2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane has a molecular weight of 264.45 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-hexa-2,5-dienyl]-3-(8-methylnonyl)oxirane is sourced from PubChem (CID 176863262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).