5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol

C18H23BrO2 — CID 10807828

IUPAC5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol
SMILESC=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
InChIInChI=1S/C18H23BrO2/c1-11-6-12(2)14(18(3,4)10-11)7-13-8-17(21-5)15(19)9-16(13)20/h6,8-9,14,20H,1,7,10H2,2-5H3
InChIKeyLTVRZWVCODPBKO-UHFFFAOYSA-N
MW351.28 g/mol
LogP5.25
Rot. Bonds3

About 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol

5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol (PubChem CID 10807828) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol
PubChem CID10807828
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol
SMILESC=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
InChIInChI=1S/C18H23BrO2/c1-11-6-12(2)14(18(3,4)10-11)7-13-8-17(21-5)15(19)9-16(13)20/h6,8-9,14,20H,1,7,10H2,2-5H3
InChIKeyLTVRZWVCODPBKO-UHFFFAOYSA-N
XLogP5.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.28
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol?
The IUPAC name of 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol (CID 10807828) is 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol.
What is the SMILES notation for 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol?
The canonical SMILES for 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol is C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1.
What is the InChIKey of 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol?
The InChIKey is LTVRZWVCODPBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c1-11-6-12(2)14(18(3,4)10-11)7-13-8-17(21-5)15(19)9-16(13)20/h6,8-9,14,20H,1,7,10H2,2-5H3.
What are the key properties of 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol?
5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol has a molecular weight of 351.28 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-[(2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-yl)methyl]phenol is sourced from PubChem (CID 10807828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).