1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene

C15H18Cl2O2 — CID 21489597

IUPAC1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene
SMILESCOc1cccc(OC/C=C(\C)CCC=C(Cl)Cl)c1
InChIInChI=1S/C15H18Cl2O2/c1-12(5-3-8-15(16)17)9-10-19-14-7-4-6-13(11-14)18-2/h4,6-9,11H,3,5,10H2,1-2H3/b12-9+
InChIKeyAUYGWEXGGAKPCB-FMIVXFBMSA-N
MW301.21 g/mol
LogP5.12
Rot. Bonds7

About 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene

1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene (PubChem CID 21489597) has the molecular formula C15H18Cl2O2 and a molecular weight of 301.21 g/mol. Its IUPAC name is 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene
PubChem CID21489597
Molecular FormulaC15H18Cl2O2
Molecular Weight301.21 g/mol
Exact Mass300.07
IUPAC Name1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene
SMILESCOc1cccc(OC/C=C(\C)CCC=C(Cl)Cl)c1
InChIInChI=1S/C15H18Cl2O2/c1-12(5-3-8-15(16)17)9-10-19-14-7-4-6-13(11-14)18-2/h4,6-9,11H,3,5,10H2,1-2H3/b12-9+
InChIKeyAUYGWEXGGAKPCB-FMIVXFBMSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.21
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride
CID 125476170
1-[(E)-4,4-diethoxy-3-methylbut-2-enoxy]-3-methoxybenzene
CID 70549049
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
CID 5383795
2-(3-methoxyphenoxy)acetaldehyde
CID 15692237
(E)-2-fluoro-4-(3-methoxyphenoxy)but-2-en-1-amine;hydrochloride
CID 66983045
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
(3-methoxyphenoxy)methanol
CID 10442564
1-(chloromethoxy)-3-methoxybenzene
CID 59086252
2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]phenazine
CID 129320347
1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549
(E)-4-(3-aminophenoxy)-2-methylbut-2-en-1-ol
CID 70553121

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene?
The IUPAC name of 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene (CID 21489597) is 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene.
What is the SMILES notation for 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene?
The canonical SMILES for 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene is COc1cccc(OC/C=C(\C)CCC=C(Cl)Cl)c1.
What is the InChIKey of 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene?
The InChIKey is AUYGWEXGGAKPCB-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H18Cl2O2/c1-12(5-3-8-15(16)17)9-10-19-14-7-4-6-13(11-14)18-2/h4,6-9,11H,3,5,10H2,1-2H3/b12-9+.
What are the key properties of 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene?
1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene has a molecular weight of 301.21 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene is sourced from PubChem (CID 21489597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).