5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol

C20H25BrO2 — CID 10809583

IUPAC5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol
SMILESC=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
InChIInChI=1S/C20H25BrO2/c1-13-9-14(2)16(20(3,4)12-13)8-6-7-15-10-19(23-5)17(21)11-18(15)22/h6-7,9-11,16,22H,2,8,12H2,1,3-5H3/b7-6+
InChIKeyHBEGIVRBESAQLK-VOTSOKGWSA-N
MW377.32 g/mol
LogP6.12
Rot. Bonds4

About 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol

5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol (PubChem CID 10809583) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol
PubChem CID10809583
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Name5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol
SMILESC=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
InChIInChI=1S/C20H25BrO2/c1-13-9-14(2)16(20(3,4)12-13)8-6-7-15-10-19(23-5)17(21)11-18(15)22/h6-7,9-11,16,22H,2,8,12H2,1,3-5H3/b7-6+
InChIKeyHBEGIVRBESAQLK-VOTSOKGWSA-N
XLogP6.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 56.12
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-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol?
The IUPAC name of 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol (CID 10809583) is 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol.
What is the SMILES notation for 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol?
The canonical SMILES for 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol is C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol?
The InChIKey is HBEGIVRBESAQLK-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H25BrO2/c1-13-9-14(2)16(20(3,4)12-13)8-6-7-15-10-19(23-5)17(21)11-18(15)22/h6-7,9-11,16,22H,2,8,12H2,1,3-5H3/b7-6+.
What are the key properties of 5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol?
5-bromo-4-methoxy-2-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol has a molecular weight of 377.32 g/mol, XLogP of 6.12, 4 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-[(E)-3-(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)prop-1-enyl]phenol is sourced from PubChem (CID 10809583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).