(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

C27H32O6 — CID 123338406

IUPAC(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCCCC(C(=O)/C=C/c1ccc(CO)c(CO)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H32O6/c1-4-5-6-23(24(30)12-8-19-7-11-21(17-28)22(15-19)18-29)25(31)13-9-20-10-14-26(32-2)27(16-20)33-3/h7-16,23,28-29H,4-6,17-18H2,1-3H3/b12-8+,13-9+
InChIKeyNFFRBUUXOZDXPT-QHKWOANTSA-N
MW452.55 g/mol
LogP4.36
Rot. Bonds13

About (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 123338406) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID123338406
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCCCC(C(=O)/C=C/c1ccc(CO)c(CO)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H32O6/c1-4-5-6-23(24(30)12-8-19-7-11-21(17-28)22(15-19)18-29)25(31)13-9-20-10-14-26(32-2)27(16-20)33-3/h7-16,23,28-29H,4-6,17-18H2,1-3H3/b12-8+,13-9+
InChIKeyNFFRBUUXOZDXPT-QHKWOANTSA-N
XLogP4.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione
CID 123678720
1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 123769357
tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate
CID 126636025
sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate
CID 58556803
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
3-(3,4-dimethoxyphenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 3881543
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione
CID 91286351
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
CID 57331077
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 123338406) is (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is CCCCC(C(=O)/C=C/c1ccc(CO)c(CO)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is NFFRBUUXOZDXPT-QHKWOANTSA-N. The full InChI is InChI=1S/C27H32O6/c1-4-5-6-23(24(30)12-8-19-7-11-21(17-28)22(15-19)18-29)25(31)13-9-20-10-14-26(32-2)27(16-20)33-3/h7-16,23,28-29H,4-6,17-18H2,1-3H3/b12-8+,13-9+.
What are the key properties of (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 452.55 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123338406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).