3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate

C35H46O8-2 — CID 170849181

IUPAC3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate
SMILESCC=CC(C=CC)(C(=O)[O-])C(C=CC)(C=CC)C(=O)OCC(C)OC(=O)C(C=CC)(C=CC)C(C=CC)(C=CC)C(=O)[O-]
InChIInChI=1S/C35H48O8/c1-10-18-32(19-11-2,28(36)37)34(22-14-5,23-15-6)30(40)42-26-27(9)43-31(41)35(24-16-7,25-17-8)33(20-12-3,21-13-4)29(38)39/h10-25,27H,26H2,1-9H3,(H,36,37)(H,38,39)/p-2
InChIKeyMKQRAKOFKZFGSL-UHFFFAOYSA-L
MW594.75 g/mol
LogP4.52
Rot. Bonds17

About 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate

3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate (PubChem CID 170849181) has the molecular formula C35H46O8-2 and a molecular weight of 594.75 g/mol. Its IUPAC name is 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate.

Molecular Properties

Compound Name3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate
PubChem CID170849181
Molecular FormulaC35H46O8-2
Molecular Weight594.75 g/mol
Exact Mass594.32
IUPAC Name3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate
SMILESCC=CC(C=CC)(C(=O)[O-])C(C=CC)(C=CC)C(=O)OCC(C)OC(=O)C(C=CC)(C=CC)C(C=CC)(C=CC)C(=O)[O-]
InChIInChI=1S/C35H48O8/c1-10-18-32(19-11-2,28(36)37)34(22-14-5,23-15-6)30(40)42-26-27(9)43-31(41)35(24-16-7,25-17-8)33(20-12-3,21-13-4)29(38)39/h10-25,27H,26H2,1-9H3,(H,36,37)(H,38,39)/p-2
InChIKeyMKQRAKOFKZFGSL-UHFFFAOYSA-L
XLogP4.52
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate?
The IUPAC name of 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate (CID 170849181) is 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate.
What is the SMILES notation for 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate?
The canonical SMILES for 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate is CC=CC(C=CC)(C(=O)[O-])C(C=CC)(C=CC)C(=O)OCC(C)OC(=O)C(C=CC)(C=CC)C(C=CC)(C=CC)C(=O)[O-].
What is the InChIKey of 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate?
The InChIKey is MKQRAKOFKZFGSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H48O8/c1-10-18-32(19-11-2,28(36)37)34(22-14-5,23-15-6)30(40)42-26-27(9)43-31(41)35(24-16-7,25-17-8)33(20-12-3,21-13-4)29(38)39/h10-25,27H,26H2,1-9H3,(H,36,37)(H,38,39)/p-2.
What are the key properties of 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate?
3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate has a molecular weight of 594.75 g/mol, XLogP of 4.52, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate is sourced from PubChem (CID 170849181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).