6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one

C65H122O4 — CID 164990507

IUPAC6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one
SMILESCC(=O)CCCC(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C21H40O.C21H36O.C15H30O.C8H16O/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;1-7(2)5-4-6-8(3)9/h11-12,20H,4-10,13-19H2,1-3H3;8-9,11-12,14-15,20H,4-7,10,13,16-19H2,1-3H3;14H,4-13H2,1-3H3;7H,4-6H2,1-3H3/b12-11-;9-8-,12-11-,15-14-;;
InChIKeyGUBQJGCLXCFWFA-GCEZMYMYSA-N
MW967.69 g/mol
LogP21.58
Rot. Bonds45

About 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one

6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one (PubChem CID 164990507) has the molecular formula C65H122O4 and a molecular weight of 967.69 g/mol. Its IUPAC name is 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one.

Molecular Properties

Compound Name6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one
PubChem CID164990507
Molecular FormulaC65H122O4
Molecular Weight967.69 g/mol
Exact Mass966.93
IUPAC Name6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one
SMILESCC(=O)CCCC(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C21H40O.C21H36O.C15H30O.C8H16O/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;1-7(2)5-4-6-8(3)9/h11-12,20H,4-10,13-19H2,1-3H3;8-9,11-12,14-15,20H,4-7,10,13,16-19H2,1-3H3;14H,4-13H2,1-3H3;7H,4-6H2,1-3H3/b12-11-;9-8-,12-11-,15-14-;;
InChIKeyGUBQJGCLXCFWFA-GCEZMYMYSA-N
XLogP21.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.69
LogP ≤ 521.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyldecan-3-one;6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;bis(2-methyltetradecan-3-one)
CID 164963890
(3Z,6Z,9Z)-dodeca-3,6,9-triene;methane;2-methyldecan-3-one;6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(11Z,14Z,17Z)-2-methylicosa-11,14,17-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;bis(2-methyltetradecan-3-one);(5Z,8Z,11Z)-2-methyltrideca-5,8,11-trien-3-one
CID 167608077
(10E,13E)-nonadeca-10,13-dien-2-one
CID 10333807
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraen-2-one
CID 87555668
henicos-9-en-2-one
CID 91100997
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-tricos-16-en-2-one
CID 134866400
tetratriacont-20-en-2-one
CID 56637991
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one?
The IUPAC name of 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one (CID 164990507) is 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one.
What is the SMILES notation for 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one?
The canonical SMILES for 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one is CC(=O)CCCC(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.
What is the InChIKey of 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one?
The InChIKey is GUBQJGCLXCFWFA-GCEZMYMYSA-N. The full InChI is InChI=1S/C21H40O.C21H36O.C15H30O.C8H16O/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;1-7(2)5-4-6-8(3)9/h11-12,20H,4-10,13-19H2,1-3H3;8-9,11-12,14-15,20H,4-7,10,13,16-19H2,1-3H3;14H,4-13H2,1-3H3;7H,4-6H2,1-3H3/b12-11-;9-8-,12-11-,15-14-;;.
What are the key properties of 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one?
6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one has a molecular weight of 967.69 g/mol, XLogP of 21.58, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one is sourced from PubChem (CID 164990507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).