(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one

C19H24O3 — CID 23110639

IUPAC(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one
SMILESCOc1ccc(C(=O)/C=C/C=C(C)C)c(O)c1CC=C(C)C
InChIInChI=1S/C19H24O3/c1-13(2)7-6-8-17(20)15-11-12-18(22-5)16(19(15)21)10-9-14(3)4/h6-9,11-12,21H,10H2,1-5H3/b8-6+
InChIKeyRMISPNIGFJGQJY-SOFGYWHQSA-N
MW300.40 g/mol
LogP4.61
Rot. Bonds6

About (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one

(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one (PubChem CID 23110639) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one
PubChem CID23110639
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one
SMILESCOc1ccc(C(=O)/C=C/C=C(C)C)c(O)c1CC=C(C)C
InChIInChI=1S/C19H24O3/c1-13(2)7-6-8-17(20)15-11-12-18(22-5)16(19(15)21)10-9-14(3)4/h6-9,11-12,21H,10H2,1-5H3/b8-6+
InChIKeyRMISPNIGFJGQJY-SOFGYWHQSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one
CID 141105081
1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione
CID 90910133
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
3-bromo-6-methoxy-2-(3-methylbut-2-enyl)phenol
CID 171049127
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542
[4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate
CID 102395038
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
CID 70517887
(E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 158805588
5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium
CID 155725208
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one?
The IUPAC name of (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one (CID 23110639) is (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one?
The canonical SMILES for (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one is COc1ccc(C(=O)/C=C/C=C(C)C)c(O)c1CC=C(C)C.
What is the InChIKey of (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one?
The InChIKey is RMISPNIGFJGQJY-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H24O3/c1-13(2)7-6-8-17(20)15-11-12-18(22-5)16(19(15)21)10-9-14(3)4/h6-9,11-12,21H,10H2,1-5H3/b8-6+.
What are the key properties of (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one?
(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one has a molecular weight of 300.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one is sourced from PubChem (CID 23110639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).