1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one

C19H22O3 — CID 141105081

IUPAC1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one
SMILESC=C(C)C=Cc1c(OC)ccc(C(=O)C=CC=C(C)C)c1O
InChIInChI=1S/C19H22O3/c1-13(2)7-6-8-17(20)15-11-12-18(22-5)16(19(15)21)10-9-14(3)4/h6-12,21H,3H2,1-2,4-5H3
InChIKeyNAJGGGBLRQQVJM-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.70
Rot. Bonds6

About 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one

1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one (PubChem CID 141105081) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one
PubChem CID141105081
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one
SMILESC=C(C)C=Cc1c(OC)ccc(C(=O)C=CC=C(C)C)c1O
InChIInChI=1S/C19H22O3/c1-13(2)7-6-8-17(20)15-11-12-18(22-5)16(19(15)21)10-9-14(3)4/h6-12,21H,3H2,1-2,4-5H3
InChIKeyNAJGGGBLRQQVJM-UHFFFAOYSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one
CID 141105062
(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one
CID 23110639
1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 141105091
[4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate
CID 141105071
3-methoxy-2-(3-methylbuta-1,3-dienyl)phenol
CID 141105090
3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one
CID 141105070
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
CID 70517887
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one?
The IUPAC name of 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one (CID 141105081) is 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one.
What is the SMILES notation for 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one?
The canonical SMILES for 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one is C=C(C)C=Cc1c(OC)ccc(C(=O)C=CC=C(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one?
The InChIKey is NAJGGGBLRQQVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13(2)7-6-8-17(20)15-11-12-18(22-5)16(19(15)21)10-9-14(3)4/h6-12,21H,3H2,1-2,4-5H3.
What are the key properties of 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one?
1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one has a molecular weight of 298.38 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one is sourced from PubChem (CID 141105081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).