2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one

C44H84O4 — CID 167595712

IUPAC2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCOC(CCC(=O)C(C)C)OCCCCCCCC
InChIInChI=1S/C23H46O3.C21H38O/c1-5-7-9-11-13-15-19-25-23(18-17-22(24)21(3)4)26-20-16-14-12-10-8-6-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3/h21,23H,5-20H2,1-4H3;8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b;9-8-,12-11-
InChIKeyJAQCXTTUVRBOKZ-LKRIWDHNSA-N
MW677.15 g/mol
LogP14.10
Rot. Bonds35

About 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one

2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one (PubChem CID 167595712) has the molecular formula C44H84O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one.

Molecular Properties

Compound Name2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one
PubChem CID167595712
Molecular FormulaC44H84O4
Molecular Weight677.15 g/mol
Exact Mass676.64
IUPAC Name2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCOC(CCC(=O)C(C)C)OCCCCCCCC
InChIInChI=1S/C23H46O3.C21H38O/c1-5-7-9-11-13-15-19-25-23(18-17-22(24)21(3)4)26-20-16-14-12-10-8-6-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3/h21,23H,5-20H2,1-4H3;8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b;9-8-,12-11-
InChIKeyJAQCXTTUVRBOKZ-LKRIWDHNSA-N
XLogP14.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one?
The IUPAC name of 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one (CID 167595712) is 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one.
What is the SMILES notation for 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one?
The canonical SMILES for 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCOC(CCC(=O)C(C)C)OCCCCCCCC.
What is the InChIKey of 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one?
The InChIKey is JAQCXTTUVRBOKZ-LKRIWDHNSA-N. The full InChI is InChI=1S/C23H46O3.C21H38O/c1-5-7-9-11-13-15-19-25-23(18-17-22(24)21(3)4)26-20-16-14-12-10-8-6-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3/h21,23H,5-20H2,1-4H3;8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b;9-8-,12-11-.
What are the key properties of 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one?
2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one has a molecular weight of 677.15 g/mol, XLogP of 14.10, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,6-dioctoxyhexan-3-one;(11Z,14Z)-2-methylicosa-11,14-dien-3-one is sourced from PubChem (CID 167595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).