2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane

C13H20O2 — CID 71366566

IUPAC2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane
SMILESC#CCOCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C13H20O2/c1-5-9-14-10-8-11(2)6-7-12-13(3,4)15-12/h1,8,12H,6-7,9-10H2,2-4H3
InChIKeyWHQLYLNVGUKQKD-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.54
Rot. Bonds6

About 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane

2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane (PubChem CID 71366566) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane
PubChem CID71366566
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane
SMILESC#CCOCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C13H20O2/c1-5-9-14-10-8-11(2)6-7-12-13(3,4)15-12/h1,8,12H,6-7,9-10H2,2-4H3
InChIKeyWHQLYLNVGUKQKD-UHFFFAOYSA-N
XLogP2.54
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.54
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

(2Z)-3,7-dimethyl-1-prop-2-ynoxyocta-2,6-diene
CID 102264216
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane
CID 10025289
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
CID 11172839
3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane
CID 10852076
(E)-2-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-2-hydroxyethenediazonium
CID 6540641
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
CID 135009471

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane?
The IUPAC name of 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane (CID 71366566) is 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane.
What is the SMILES notation for 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane?
The canonical SMILES for 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane is C#CCOCC=C(C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane?
The InChIKey is WHQLYLNVGUKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-9-14-10-8-11(2)6-7-12-13(3,4)15-12/h1,8,12H,6-7,9-10H2,2-4H3.
What are the key properties of 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane?
2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane has a molecular weight of 208.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methyl-5-prop-2-ynoxypent-3-enyl)oxirane is sourced from PubChem (CID 71366566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).