[1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate

C43H80O6 — CID 155065866

IUPAC[1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate
SMILESC=CC(=O)CC(CC)(CC)CCOC(C)(CC)CC(CC)(C(C)(CC)OCCC(C)CC)C(C)(CC)OCCC(CC)(CC)OC(=O)C=C
InChIInChI=1S/C43H80O6/c1-16-35(12)27-30-47-39(14,20-5)43(26-11,40(15,21-6)48-32-29-42(24-9,25-10)49-37(45)18-3)34-38(13,19-4)46-31-28-41(22-7,23-8)33-36(44)17-2/h17-18,35H,2-3,16,19-34H2,1,4-15H3
InChIKeyXXIVTFURAOCXHF-UHFFFAOYSA-N
MW693.11 g/mol
LogP11.78
Rot. Bonds30

About [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate

[1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate (PubChem CID 155065866) has the molecular formula C43H80O6 and a molecular weight of 693.11 g/mol. Its IUPAC name is [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate
PubChem CID155065866
Molecular FormulaC43H80O6
Molecular Weight693.11 g/mol
Exact Mass692.60
IUPAC Name[1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate
SMILESC=CC(=O)CC(CC)(CC)CCOC(C)(CC)CC(CC)(C(C)(CC)OCCC(C)CC)C(C)(CC)OCCC(CC)(CC)OC(=O)C=C
InChIInChI=1S/C43H80O6/c1-16-35(12)27-30-47-39(14,20-5)43(26-11,40(15,21-6)48-32-29-42(24-9,25-10)49-37(45)18-3)34-38(13,19-4)46-31-28-41(22-7,23-8)33-36(44)17-2/h17-18,35H,2-3,16,19-34H2,1,4-15H3
InChIKeyXXIVTFURAOCXHF-UHFFFAOYSA-N
XLogP11.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate?
The IUPAC name of [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate (CID 155065866) is [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate.
What is the SMILES notation for [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate?
The canonical SMILES for [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate is C=CC(=O)CC(CC)(CC)CCOC(C)(CC)CC(CC)(C(C)(CC)OCCC(C)CC)C(C)(CC)OCCC(CC)(CC)OC(=O)C=C.
What is the InChIKey of [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate?
The InChIKey is XXIVTFURAOCXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80O6/c1-16-35(12)27-30-47-39(14,20-5)43(26-11,40(15,21-6)48-32-29-42(24-9,25-10)49-37(45)18-3)34-38(13,19-4)46-31-28-41(22-7,23-8)33-36(44)17-2/h17-18,35H,2-3,16,19-34H2,1,4-15H3.
What are the key properties of [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate?
[1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate has a molecular weight of 693.11 g/mol, XLogP of 11.78, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3,3-diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate is sourced from PubChem (CID 155065866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).