1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate

C31H52O10 — CID 21055589

IUPAC1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate
SMILESC=C(CC(CC(CC(C)C(=O)OCCCC)(CC(C)C(=O)OCCCC)C(=O)OC)C(=O)OCCCC)C(=O)OC
InChIInChI=1S/C31H52O10/c1-9-12-15-39-27(33)23(5)19-31(30(36)38-8,20-24(6)28(34)40-16-13-10-2)21-25(18-22(4)26(32)37-7)29(35)41-17-14-11-3/h23-25H,4,9-21H2,1-3,5-8H3
InChIKeyZPDDBAHACBKZPU-UHFFFAOYSA-N
MW584.75 g/mol
LogP5.35
Rot. Bonds22

About 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate

1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate (PubChem CID 21055589) has the molecular formula C31H52O10 and a molecular weight of 584.75 g/mol. Its IUPAC name is 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate
PubChem CID21055589
Molecular FormulaC31H52O10
Molecular Weight584.75 g/mol
Exact Mass584.36
IUPAC Name1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate
SMILESC=C(CC(CC(CC(C)C(=O)OCCCC)(CC(C)C(=O)OCCCC)C(=O)OC)C(=O)OCCCC)C(=O)OC
InChIInChI=1S/C31H52O10/c1-9-12-15-39-27(33)23(5)19-31(30(36)38-8,20-24(6)28(34)40-16-13-10-2)21-25(18-22(4)26(32)37-7)29(35)41-17-14-11-3/h23-25H,4,9-21H2,1-3,5-8H3
InChIKeyZPDDBAHACBKZPU-UHFFFAOYSA-N
XLogP5.35
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate?
The IUPAC name of 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate (CID 21055589) is 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate?
The canonical SMILES for 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate is C=C(CC(CC(CC(C)C(=O)OCCCC)(CC(C)C(=O)OCCCC)C(=O)OC)C(=O)OCCCC)C(=O)OC.
What is the InChIKey of 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate?
The InChIKey is ZPDDBAHACBKZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O10/c1-9-12-15-39-27(33)23(5)19-31(30(36)38-8,20-24(6)28(34)40-16-13-10-2)21-25(18-22(4)26(32)37-7)29(35)41-17-14-11-3/h23-25H,4,9-21H2,1-3,5-8H3.
What are the key properties of 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate?
1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate has a molecular weight of 584.75 g/mol, XLogP of 5.35, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,5-O-dibutyl 3-O,7-O-dimethyl 3-(3-butoxy-2-methyl-3-oxopropyl)-1-methyloct-7-ene-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 21055589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).