[2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate

C29H50O7 — CID 134613109

IUPAC[2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate
SMILESCCCC(=CCCC(=O)OCC(CC)CCCC(=O)OCC(CCOC)CC1CCOC(=O)C1)CC
InChIInChI=1S/C29H50O7/c1-5-10-23(6-2)11-8-13-27(30)35-21-24(7-3)12-9-14-28(31)36-22-26(15-17-33-4)19-25-16-18-34-29(32)20-25/h11,24-26H,5-10,12-22H2,1-4H3
InChIKeyNKQBHKCYHHQGFC-UHFFFAOYSA-N
MW510.71 g/mol
LogP6.18
Rot. Bonds20

About [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate

[2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate (PubChem CID 134613109) has the molecular formula C29H50O7 and a molecular weight of 510.71 g/mol. Its IUPAC name is [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate.

Molecular Properties

Compound Name[2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate
PubChem CID134613109
Molecular FormulaC29H50O7
Molecular Weight510.71 g/mol
Exact Mass510.36
IUPAC Name[2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate
SMILESCCCC(=CCCC(=O)OCC(CC)CCCC(=O)OCC(CCOC)CC1CCOC(=O)C1)CC
InChIInChI=1S/C29H50O7/c1-5-10-23(6-2)11-8-13-27(30)35-21-24(7-3)12-9-14-28(31)36-22-26(15-17-33-4)19-25-16-18-34-29(32)20-25/h11,24-26H,5-10,12-22H2,1-4H3
InChIKeyNKQBHKCYHHQGFC-UHFFFAOYSA-N
XLogP6.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.71
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate?
The IUPAC name of [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate (CID 134613109) is [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate.
What is the SMILES notation for [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate?
The canonical SMILES for [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate is CCCC(=CCCC(=O)OCC(CC)CCCC(=O)OCC(CCOC)CC1CCOC(=O)C1)CC.
What is the InChIKey of [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate?
The InChIKey is NKQBHKCYHHQGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O7/c1-5-10-23(6-2)11-8-13-27(30)35-21-24(7-3)12-9-14-28(31)36-22-26(15-17-33-4)19-25-16-18-34-29(32)20-25/h11,24-26H,5-10,12-22H2,1-4H3.
What are the key properties of [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate?
[2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate has a molecular weight of 510.71 g/mol, XLogP of 6.18, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-6-[4-methoxy-2-[(2-oxooxan-4-yl)methyl]butoxy]-6-oxohexyl] 5-ethyloct-4-enoate is sourced from PubChem (CID 134613109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).