(3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane

C13H20O — CID 155933528

IUPAC(3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane
SMILESC#CCCC=C(C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C13H20O/c1-5-6-7-8-11(2)9-10-12-13(3,4)14-12/h1,8,12H,6-7,9-10H2,2-4H3/t12-/m0/s1
InChIKeyYOEPVXIXHOBQMT-LBPRGKRZSA-N
MW192.30 g/mol
LogP3.30
Rot. Bonds5

About (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane

(3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane (PubChem CID 155933528) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane
PubChem CID155933528
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane
SMILESC#CCCC=C(C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C13H20O/c1-5-6-7-8-11(2)9-10-12-13(3,4)14-12/h1,8,12H,6-7,9-10H2,2-4H3/t12-/m0/s1
InChIKeyYOEPVXIXHOBQMT-LBPRGKRZSA-N
XLogP3.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane?
The IUPAC name of (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane (CID 155933528) is (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane.
What is the SMILES notation for (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane?
The canonical SMILES for (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane is C#CCCC=C(C)CC[C@@H]1OC1(C)C.
What is the InChIKey of (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane?
The InChIKey is YOEPVXIXHOBQMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-7-8-11(2)9-10-12-13(3,4)14-12/h1,8,12H,6-7,9-10H2,2-4H3/t12-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane?
(3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane has a molecular weight of 192.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-(3-methyloct-3-en-7-ynyl)oxirane is sourced from PubChem (CID 155933528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).