(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one

C32H58O — CID 11442518

IUPAC(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
SMILESCCCCCCCCCCCCCCCC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H58O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-32(33)28-21-26-31(5)25-20-24-30(4)23-19-22-29(2)3/h22,24,26H,6-21,23,25,27-28H2,1-5H3/b30-24+,31-26+
InChIKeyBRTDFYUCBPNQJD-NHHSOPJBSA-N
MW458.82 g/mol
LogP11.24
Rot. Bonds23

About (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one

(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one (PubChem CID 11442518) has the molecular formula C32H58O and a molecular weight of 458.82 g/mol. Its IUPAC name is (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one.

Molecular Properties

Compound Name(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
PubChem CID11442518
Molecular FormulaC32H58O
Molecular Weight458.82 g/mol
Exact Mass458.45
IUPAC Name(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
SMILESCCCCCCCCCCCCCCCC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H58O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-32(33)28-21-26-31(5)25-20-24-30(4)23-19-22-29(2)3/h22,24,26H,6-21,23,25,27-28H2,1-5H3/b30-24+,31-26+
InChIKeyBRTDFYUCBPNQJD-NHHSOPJBSA-N
XLogP11.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
2,6-dimethyltetradeca-2,6-diene
CID 57189781
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
CID 175327394
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate
CID 89466184
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one?
The IUPAC name of (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one (CID 11442518) is (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one.
What is the SMILES notation for (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one?
The canonical SMILES for (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one is CCCCCCCCCCCCCCCC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one?
The InChIKey is BRTDFYUCBPNQJD-NHHSOPJBSA-N. The full InChI is InChI=1S/C32H58O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-32(33)28-21-26-31(5)25-20-24-30(4)23-19-22-29(2)3/h22,24,26H,6-21,23,25,27-28H2,1-5H3/b30-24+,31-26+.
What are the key properties of (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one?
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one has a molecular weight of 458.82 g/mol, XLogP of 11.24, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one is sourced from PubChem (CID 11442518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).