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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Related Compounds

[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508212
[(1R,2R,5R,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508213
[(1R,2R,5R,7R,8R,12R)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508214
(1S,6S,9R,13R,14S,17R,19S)-1,6,13,14,19-pentamethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 129696934
[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 163046380
Amphidinolide t
CID 129696933
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
CID 10586941
cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one
CID 10660421
Ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate
CID 10957822
[4-Oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate
CID 59304067
1-(3,4-Dimethyloxolan-2-yl)dodec-11-en-3-one
CID 59419980

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).