(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C29H36O6 — CID 155567239

IUPAC(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H36O6/c1-20(2)9-8-10-21(3)15-16-35-25-14-12-23(19-26(25)31-4)24(30)13-11-22-17-27(32-5)29(34-7)28(18-22)33-6/h9,11-15,17-19H,8,10,16H2,1-7H3/b13-11+,21-15+
InChIKeyBGOHANLNNNFQSQ-DTXJCZLISA-N
MW480.60 g/mol
LogP6.69
Rot. Bonds13

About (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 155567239) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID155567239
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H36O6/c1-20(2)9-8-10-21(3)15-16-35-25-14-12-23(19-26(25)31-4)24(30)13-11-22-17-27(32-5)29(34-7)28(18-22)33-6/h9,11-15,17-19H,8,10,16H2,1-7H3/b13-11+,21-15+
InChIKeyBGOHANLNNNFQSQ-DTXJCZLISA-N
XLogP6.69
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 139593936
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 139593953
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139593955
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
CID 145196278
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 14484652
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 155567239) is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BGOHANLNNNFQSQ-DTXJCZLISA-N. The full InChI is InChI=1S/C29H36O6/c1-20(2)9-8-10-21(3)15-16-35-25-14-12-23(19-26(25)31-4)24(30)13-11-22-17-27(32-5)29(34-7)28(18-22)33-6/h9,11-15,17-19H,8,10,16H2,1-7H3/b13-11+,21-15+.
What are the key properties of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 480.60 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155567239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).