6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one

C24H46O2 — CID 166943791

IUPAC6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one
SMILESC=C(CCC(CC(=O)C(CC)CC)OCC(C)C(C)CC)C(CC)CC
InChIInChI=1S/C24H46O2/c1-9-18(6)20(8)17-26-23(16-24(25)22(12-4)13-5)15-14-19(7)21(10-2)11-3/h18,20-23H,7,9-17H2,1-6,8H3
InChIKeyLSWOJROMTVRDKP-UHFFFAOYSA-N
MW366.63 g/mol
LogP7.22
Rot. Bonds16

About 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one

6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one (PubChem CID 166943791) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one.

Molecular Properties

Compound Name6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one
PubChem CID166943791
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one
SMILESC=C(CCC(CC(=O)C(CC)CC)OCC(C)C(C)CC)C(CC)CC
InChIInChI=1S/C24H46O2/c1-9-18(6)20(8)17-26-23(16-24(25)22(12-4)13-5)15-14-19(7)21(10-2)11-3/h18,20-23H,7,9-17H2,1-6,8H3
InChIKeyLSWOJROMTVRDKP-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one?
The IUPAC name of 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one (CID 166943791) is 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one.
What is the SMILES notation for 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one?
The canonical SMILES for 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one is C=C(CCC(CC(=O)C(CC)CC)OCC(C)C(C)CC)C(CC)CC.
What is the InChIKey of 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one?
The InChIKey is LSWOJROMTVRDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-9-18(6)20(8)17-26-23(16-24(25)22(12-4)13-5)15-14-19(7)21(10-2)11-3/h18,20-23H,7,9-17H2,1-6,8H3.
What are the key properties of 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one?
6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one has a molecular weight of 366.63 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one is sourced from PubChem (CID 166943791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).