3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane

C23H34O2 — CID 5383795

IUPAC3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCCc1cccc(OC/C=C(\C)CC/C=C(\C)CCC2OC2(C)C)c1
InChIInChI=1S/C23H34O2/c1-6-20-11-8-12-21(17-20)24-16-15-19(3)10-7-9-18(2)13-14-22-23(4,5)25-22/h8-9,11-12,15,17,22H,6-7,10,13-14,16H2,1-5H3/b18-9+,19-15+
InChIKeyROVZTDRLWBQVMA-RKACFXBMSA-N
MW342.52 g/mol
LogP6.26
Rot. Bonds10

About 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane

3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane (PubChem CID 5383795) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
PubChem CID5383795
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCCc1cccc(OC/C=C(\C)CC/C=C(\C)CCC2OC2(C)C)c1
InChIInChI=1S/C23H34O2/c1-6-20-11-8-12-21(17-20)24-16-15-19(3)10-7-9-18(2)13-14-22-23(4,5)25-22/h8-9,11-12,15,17,22H,6-7,10,13-14,16H2,1-5H3/b18-9+,19-15+
InChIKeyROVZTDRLWBQVMA-RKACFXBMSA-N
XLogP6.26
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
2-ethyl-2-methyl-3-(3-methyl-5-phenoxypent-3-enyl)oxirane
CID 163620359
1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene
CID 21489597
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
CID 162930565
3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 101117785
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
[(2E,6E,10E)-13-(3,3-dimethyloxiran-2-yl)-3,7,11-trimethyltrideca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 168749299
3-[3,7-dimethyl-9-(4-methylphenyl)sulfanylnona-3,7-dienyl]-2,2-dimethyloxirane
CID 152743554

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane (CID 5383795) is 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane is CCc1cccc(OC/C=C(\C)CC/C=C(\C)CCC2OC2(C)C)c1.
What is the InChIKey of 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
The InChIKey is ROVZTDRLWBQVMA-RKACFXBMSA-N. The full InChI is InChI=1S/C23H34O2/c1-6-20-11-8-12-21(17-20)24-16-15-19(3)10-7-9-18(2)13-14-22-23(4,5)25-22/h8-9,11-12,15,17,22H,6-7,10,13-14,16H2,1-5H3/b18-9+,19-15+.
What are the key properties of 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane?
3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane has a molecular weight of 342.52 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 5383795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).