4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one

C23H42O — CID 123947721

IUPAC4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one
SMILESC=CC(=O)C(C)(CC)C(C)CC(C)(CC)CCC(C)(C)CC=CC
InChIInChI=1S/C23H42O/c1-10-14-15-21(6,7)16-17-22(8,12-3)18-19(5)23(9,13-4)20(24)11-2/h10-11,14,19H,2,12-13,15-18H2,1,3-9H3
InChIKeyMJPORPOFENUESN-UHFFFAOYSA-N
MW334.59 g/mol
LogP7.37
Rot. Bonds12

About 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one

4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one (PubChem CID 123947721) has the molecular formula C23H42O and a molecular weight of 334.59 g/mol. Its IUPAC name is 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one.

Molecular Properties

Compound Name4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one
PubChem CID123947721
Molecular FormulaC23H42O
Molecular Weight334.59 g/mol
Exact Mass334.32
IUPAC Name4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one
SMILESC=CC(=O)C(C)(CC)C(C)CC(C)(CC)CCC(C)(C)CC=CC
InChIInChI=1S/C23H42O/c1-10-14-15-21(6,7)16-17-22(8,12-3)18-19(5)23(9,13-4)20(24)11-2/h10-11,14,19H,2,12-13,15-18H2,1,3-9H3
InChIKeyMJPORPOFENUESN-UHFFFAOYSA-N
XLogP7.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one with MolForge

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Related Compounds

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5-ethyl-5,7,7-trimethylnon-2-ene
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2-ethyl-2-methylhex-4-enoic acid
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tris(prop-2-enoic acid);2,2,3-trimethylpentane
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(E)-3-ethenyl-4,4-dimethyloct-6-en-2-one
CID 88713054
4,6-dihydroxy-4-methylhept-1-en-3-one
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(Z)-N-ethenyl-5-ethyl-5-methyldec-7-enamide
CID 89391700
[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate
CID 101283450
5-ethyl-5,8,8-trimethyldecanal
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4-methyl-4-(3-methylpentoxy)hex-1-en-3-one
CID 167136100

Frequently Asked Questions

What is the IUPAC name of 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one?
The IUPAC name of 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one (CID 123947721) is 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one.
What is the SMILES notation for 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one?
The canonical SMILES for 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one is C=CC(=O)C(C)(CC)C(C)CC(C)(CC)CCC(C)(C)CC=CC.
What is the InChIKey of 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one?
The InChIKey is MJPORPOFENUESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O/c1-10-14-15-21(6,7)16-17-22(8,12-3)18-19(5)23(9,13-4)20(24)11-2/h10-11,14,19H,2,12-13,15-18H2,1,3-9H3.
What are the key properties of 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one?
4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one has a molecular weight of 334.59 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diethyl-4,5,7,10,10-pentamethyltetradeca-1,12-dien-3-one is sourced from PubChem (CID 123947721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).