3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one

C32H44O8 — CID 146614218

IUPAC3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one
SMILESC=C(C)C(CC=C(C)C)Cc1c(OC)cc(OC)c(C(=O)CCc2ccc(OCOC)cc2OCOC)c1OC
InChIInChI=1S/C32H44O8/c1-21(2)10-11-24(22(3)4)16-26-29(36-7)18-30(37-8)31(32(26)38-9)27(33)15-13-23-12-14-25(39-19-34-5)17-28(23)40-20-35-6/h10,12,14,17-18,24H,3,11,13,15-16,19-20H2,1-2,4-9H3
InChIKeyWYULQUWKIMIOQR-UHFFFAOYSA-N
MW556.70 g/mol
LogP6.58
Rot. Bonds18

About 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one

3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one (PubChem CID 146614218) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one
PubChem CID146614218
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one
SMILESC=C(C)C(CC=C(C)C)Cc1c(OC)cc(OC)c(C(=O)CCc2ccc(OCOC)cc2OCOC)c1OC
InChIInChI=1S/C32H44O8/c1-21(2)10-11-24(22(3)4)16-26-29(36-7)18-30(37-8)31(32(26)38-9)27(33)15-13-23-12-14-25(39-19-34-5)17-28(23)40-20-35-6/h10,12,14,17-18,24H,3,11,13,15-16,19-20H2,1-2,4-9H3
InChIKeyWYULQUWKIMIOQR-UHFFFAOYSA-N
XLogP6.58
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one?
The IUPAC name of 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one (CID 146614218) is 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one.
What is the SMILES notation for 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one?
The canonical SMILES for 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one is C=C(C)C(CC=C(C)C)Cc1c(OC)cc(OC)c(C(=O)CCc2ccc(OCOC)cc2OCOC)c1OC.
What is the InChIKey of 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one?
The InChIKey is WYULQUWKIMIOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O8/c1-21(2)10-11-24(22(3)4)16-26-29(36-7)18-30(37-8)31(32(26)38-9)27(33)15-13-23-12-14-25(39-19-34-5)17-28(23)40-20-35-6/h10,12,14,17-18,24H,3,11,13,15-16,19-20H2,1-2,4-9H3.
What are the key properties of 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one?
3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one has a molecular weight of 556.70 g/mol, XLogP of 6.58, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(methoxymethoxy)phenyl]-1-[2,4,6-trimethoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]propan-1-one is sourced from PubChem (CID 146614218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).