3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane

C18H28O2 — CID 57176964

IUPAC3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane
SMILESC#CCOCC=C(C)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C18H28O2/c1-6-13-19-14-12-16(3)9-7-8-15(2)10-11-17-18(4,5)20-17/h1,8,12,17H,7,9-11,13-14H2,2-5H3
InChIKeyXMBZLZZGKTWLIK-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.27
Rot. Bonds9

About 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane

3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane (PubChem CID 57176964) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane
PubChem CID57176964
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane
SMILESC#CCOCC=C(C)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C18H28O2/c1-6-13-19-14-12-16(3)9-7-8-15(2)10-11-17-18(4,5)20-17/h1,8,12,17H,7,9-11,13-14H2,2-5H3
InChIKeyXMBZLZZGKTWLIK-UHFFFAOYSA-N
XLogP4.27
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,7S,8S)-sarcophytoxide
CID 6440443
(1R,2E,6S,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 13245417
(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 44575431
(-)-(2R,7R,8R)-Sarcophytoxide
CID 20839470
(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
CID 54584323
(1R,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 54585297
2-Epi-16-deoxysarcophine
CID 101403695
Sarcophytoxide
CID 146035638
(1S,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 13245418
1a,2,3,6,7,9,10a,13,14,14a-Decahydro-1a,5,8,12-tetramethyloxireno[9,10]cyclotetradeca[1,2-b]furan
CID 73179460
(1S,2E,6S,8R)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 162961982
Monoepoxidized farnesyl acetate
CID 172916387

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane (CID 57176964) is 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane is C#CCOCC=C(C)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane?
The InChIKey is XMBZLZZGKTWLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-13-19-14-12-16(3)9-7-8-15(2)10-11-17-18(4,5)20-17/h1,8,12,17H,7,9-11,13-14H2,2-5H3.
What are the key properties of 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane?
3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane has a molecular weight of 276.42 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane is sourced from PubChem (CID 57176964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).