2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane

C12H20O2 — CID 129163849

IUPAC2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane
SMILESC/C=C\C(C)(C)/C=C(\C)OCC1CO1
InChIInChI=1S/C12H20O2/c1-5-6-12(3,4)7-10(2)13-8-11-9-14-11/h5-7,11H,8-9H2,1-4H3/b6-5-,10-7+
InChIKeyCVZBDTULHCFUPC-ZZWPSLBBSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds5

About 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane

2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane (PubChem CID 129163849) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane
PubChem CID129163849
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane
SMILESC/C=C\C(C)(C)/C=C(\C)OCC1CO1
InChIInChI=1S/C12H20O2/c1-5-6-12(3,4)7-10(2)13-8-11-9-14-11/h5-7,11H,8-9H2,1-4H3/b6-5-,10-7+
InChIKeyCVZBDTULHCFUPC-ZZWPSLBBSA-N
XLogP2.91
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane (CID 129163849) is 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane is C/C=C\C(C)(C)/C=C(\C)OCC1CO1.
What is the InChIKey of 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane?
The InChIKey is CVZBDTULHCFUPC-ZZWPSLBBSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-12(3,4)7-10(2)13-8-11-9-14-11/h5-7,11H,8-9H2,1-4H3/b6-5-,10-7+.
What are the key properties of 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane?
2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane has a molecular weight of 196.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,5Z)-4,4-dimethylhepta-2,5-dien-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 129163849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).