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)

C110H212O7 — CID 164963890

IUPAC2-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)
SMILESCC(=O)CCCC(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C21H40O.C21H36O.C19H38O.2C15H30O.C11H22O.C8H16O/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18(2)3;2*1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;1-4-5-6-7-8-9-11(12)10(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;18H,4-17H2,1-3H3;2*14H,4-13H2,1-3H3;10H,4-9H2,1-3H3;7H,4-6H2,1-3H3/b12-11-;9-8-,12-11-,15-14-;;;;;
InChIKeyCFAVXHQTZWPIDA-LWGVAAMYSA-N
MW1646.90 g/mol
LogP36.98
Rot. Bonds78

About 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)

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) (PubChem CID 164963890) has the molecular formula C110H212O7 and a molecular weight of 1646.90 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-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)
PubChem CID164963890
Molecular FormulaC110H212O7
Molecular Weight1646.90 g/mol
Exact Mass1645.62
IUPAC Name2-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)
SMILESCC(=O)CCCC(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C21H40O.C21H36O.C19H38O.2C15H30O.C11H22O.C8H16O/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18(2)3;2*1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;1-4-5-6-7-8-9-11(12)10(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;18H,4-17H2,1-3H3;2*14H,4-13H2,1-3H3;10H,4-9H2,1-3H3;7H,4-6H2,1-3H3/b12-11-;9-8-,12-11-,15-14-;;;;;
InChIKeyCFAVXHQTZWPIDA-LWGVAAMYSA-N
XLogP36.98
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds78
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001646.90
LogP ≤ 536.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632
henicos-9-en-2-one
CID 91100997
(E)-dotriacont-23-en-2-one
CID 5365248
tetratriacont-20-en-2-one
CID 56637991
(Z)-tricos-16-en-2-one
CID 134866400
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(=O)CCCC(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)C(C)C.
What is the InChIKey of 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)?
The InChIKey is CFAVXHQTZWPIDA-LWGVAAMYSA-N. The full InChI is InChI=1S/C21H40O.C21H36O.C19H38O.2C15H30O.C11H22O.C8H16O/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18(2)3;2*1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;1-4-5-6-7-8-9-11(12)10(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;18H,4-17H2,1-3H3;2*14H,4-13H2,1-3H3;10H,4-9H2,1-3H3;7H,4-6H2,1-3H3/b12-11-;9-8-,12-11-,15-14-;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 1646.90 g/mol, XLogP of 36.98, 78 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 164963890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).