1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene

C17H22Br2O2 — CID 16753810

IUPAC1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene
SMILESC=CCC[C@@](C)(CC=C(Br)Br)OCc1ccc(OC)cc1
InChIInChI=1S/C17H22Br2O2/c1-4-5-11-17(2,12-10-16(18)19)21-13-14-6-8-15(20-3)9-7-14/h4,6-10H,1,5,11-13H2,2-3H3/t17-/m0/s1
InChIKeyVVTISRQOBNSBPW-KRWDZBQOSA-N
MW418.17 g/mol
LogP5.96
Rot. Bonds9

About 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene

1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene (PubChem CID 16753810) has the molecular formula C17H22Br2O2 and a molecular weight of 418.17 g/mol. Its IUPAC name is 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene
PubChem CID16753810
Molecular FormulaC17H22Br2O2
Molecular Weight418.17 g/mol
Exact Mass416.00
IUPAC Name1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene
SMILESC=CCC[C@@](C)(CC=C(Br)Br)OCc1ccc(OC)cc1
InChIInChI=1S/C17H22Br2O2/c1-4-5-11-17(2,12-10-16(18)19)21-13-14-6-8-15(20-3)9-7-14/h4,6-10H,1,5,11-13H2,2-3H3/t17-/m0/s1
InChIKeyVVTISRQOBNSBPW-KRWDZBQOSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene (CID 16753810) is 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene is C=CCC[C@@](C)(CC=C(Br)Br)OCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene?
The InChIKey is VVTISRQOBNSBPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22Br2O2/c1-4-5-11-17(2,12-10-16(18)19)21-13-14-6-8-15(20-3)9-7-14/h4,6-10H,1,5,11-13H2,2-3H3/t17-/m0/s1.
What are the key properties of 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene?
1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 418.17 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-1,1-dibromo-4-methylocta-1,7-dien-4-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 16753810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).