2-(5-methylhexa-2,4-dien-2-yl)oxirane

C9H14O — CID 123731639

IUPAC2-(5-methylhexa-2,4-dien-2-yl)oxirane
SMILESCC(C)=CC=C(C)C1CO1
InChIInChI=1S/C9H14O/c1-7(2)4-5-8(3)9-6-10-9/h4-5,9H,6H2,1-3H3
InChIKeyDXTWOYVEINDSPJ-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.30
Rot. Bonds2

About 2-(5-methylhexa-2,4-dien-2-yl)oxirane

2-(5-methylhexa-2,4-dien-2-yl)oxirane (PubChem CID 123731639) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-(5-methylhexa-2,4-dien-2-yl)oxirane.

Molecular Properties

Compound Name2-(5-methylhexa-2,4-dien-2-yl)oxirane
PubChem CID123731639
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-(5-methylhexa-2,4-dien-2-yl)oxirane
SMILESCC(C)=CC=C(C)C1CO1
InChIInChI=1S/C9H14O/c1-7(2)4-5-8(3)9-6-10-9/h4-5,9H,6H2,1-3H3
InChIKeyDXTWOYVEINDSPJ-UHFFFAOYSA-N
XLogP2.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-2-prop-1-enylcyclohexa-1,3-diene
CID 20975449
2-(6-Methylhepta-2,5-dien-2-yl)oxirene
CID 54175100
Butadienyloxiran
CID 54285331
(E)-2-(2,6-dimethylhepta-1,5-dien-1-yl)oxirane
CID 87569587
3,4-Dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 71360592
3,4-Dimethylbenzene oxide
CID 129868339
(2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane
CID 134993059
2-[(E)-pent-2-en-2-yl]oxirane
CID 135014051
trans-Ocimene oxide
CID 91753397
2-(But-2-en-2-yl)oxirane
CID 10887839
Oxirane, 2-methyl-2-(2-methyl-1-propenyl)-
CID 11007848
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexa-2,4-dien-2-yl)oxirane?
The IUPAC name of 2-(5-methylhexa-2,4-dien-2-yl)oxirane (CID 123731639) is 2-(5-methylhexa-2,4-dien-2-yl)oxirane.
What is the SMILES notation for 2-(5-methylhexa-2,4-dien-2-yl)oxirane?
The canonical SMILES for 2-(5-methylhexa-2,4-dien-2-yl)oxirane is CC(C)=CC=C(C)C1CO1.
What is the InChIKey of 2-(5-methylhexa-2,4-dien-2-yl)oxirane?
The InChIKey is DXTWOYVEINDSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)4-5-8(3)9-6-10-9/h4-5,9H,6H2,1-3H3.
What are the key properties of 2-(5-methylhexa-2,4-dien-2-yl)oxirane?
2-(5-methylhexa-2,4-dien-2-yl)oxirane has a molecular weight of 138.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexa-2,4-dien-2-yl)oxirane is sourced from PubChem (CID 123731639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).