(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one

C27H32O5 — CID 100960826

IUPAC(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1ccc(/C=C/C(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)c(O)c1
InChIInChI=1S/C27H32O5/c1-20(2)6-5-7-21(3)16-17-31-24-12-8-22(9-13-24)26(28)15-11-23-10-14-25(18-27(23)29)32-19-30-4/h6,8-16,18,29H,5,7,17,19H2,1-4H3/b15-11+,21-16+
InChIKeyZRMCESRZHJQEEM-BAWSUDPCSA-N
MW436.55 g/mol
LogP6.34
Rot. Bonds12

About (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 100960826) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID100960826
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1ccc(/C=C/C(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)c(O)c1
InChIInChI=1S/C27H32O5/c1-20(2)6-5-7-21(3)16-17-31-24-12-8-22(9-13-24)26(28)15-11-23-10-14-25(18-27(23)29)32-19-30-4/h6,8-16,18,29H,5,7,17,19H2,1-4H3/b15-11+,21-16+
InChIKeyZRMCESRZHJQEEM-BAWSUDPCSA-N
XLogP6.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
tert-butyl 3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-enoate
CID 139988139
(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one
CID 18178547
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155567239
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]phenazine
CID 129320347

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one (CID 100960826) is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1ccc(/C=C/C(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)c(O)c1.
What is the InChIKey of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is ZRMCESRZHJQEEM-BAWSUDPCSA-N. The full InChI is InChI=1S/C27H32O5/c1-20(2)6-5-7-21(3)16-17-31-24-12-8-22(9-13-24)26(28)15-11-23-10-14-25(18-27(23)29)32-19-30-4/h6,8-16,18,29H,5,7,17,19H2,1-4H3/b15-11+,21-16+.
What are the key properties of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 436.55 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 100960826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).