dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate

C25H36O7 — CID 155471697

IUPACdimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate
SMILESCCCCc1cc(CCCC)c2c(c1)C(C(C(=O)OC)C(=O)OC)C(CC(=O)OC)CO2
InChIInChI=1S/C25H36O7/c1-6-8-10-16-12-17(11-9-7-2)23-19(13-16)21(18(15-32-23)14-20(26)29-3)22(24(27)30-4)25(28)31-5/h12-13,18,21-22H,6-11,14-15H2,1-5H3
InChIKeyJBBRQBLKCPTTLW-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.99
Rot. Bonds11

About dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate

dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate (PubChem CID 155471697) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate
PubChem CID155471697
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Namedimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate
SMILESCCCCc1cc(CCCC)c2c(c1)C(C(C(=O)OC)C(=O)OC)C(CC(=O)OC)CO2
InChIInChI=1S/C25H36O7/c1-6-8-10-16-12-17(11-9-7-2)23-19(13-16)21(18(15-32-23)14-20(26)29-3)22(24(27)30-4)25(28)31-5/h12-13,18,21-22H,6-11,14-15H2,1-5H3
InChIKeyJBBRQBLKCPTTLW-UHFFFAOYSA-N
XLogP3.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate (CID 155471697) is dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate is CCCCc1cc(CCCC)c2c(c1)C(C(C(=O)OC)C(=O)OC)C(CC(=O)OC)CO2.
What is the InChIKey of dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate?
The InChIKey is JBBRQBLKCPTTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O7/c1-6-8-10-16-12-17(11-9-7-2)23-19(13-16)21(18(15-32-23)14-20(26)29-3)22(24(27)30-4)25(28)31-5/h12-13,18,21-22H,6-11,14-15H2,1-5H3.
What are the key properties of dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate?
dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate has a molecular weight of 448.56 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6,8-dibutyl-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanedioate is sourced from PubChem (CID 155471697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).