8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one

C22H38O2 — CID 126692691

IUPAC8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one
SMILESC=CCCC(=O)CCC(C)(C)CCCC(C)(C)CC(=C)OCC=C
InChIInChI=1S/C22H38O2/c1-8-10-12-20(23)13-16-21(4,5)14-11-15-22(6,7)18-19(3)24-17-9-2/h8-9H,1-3,10-18H2,4-7H3
InChIKeyPKQNEGFXSSYXIV-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.63
Rot. Bonds15

About 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one

8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one (PubChem CID 126692691) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one.

Molecular Properties

Compound Name8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one
PubChem CID126692691
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one
SMILESC=CCCC(=O)CCC(C)(C)CCCC(C)(C)CC(=C)OCC=C
InChIInChI=1S/C22H38O2/c1-8-10-12-20(23)13-16-21(4,5)14-11-15-22(6,7)18-19(3)24-17-9-2/h8-9H,1-3,10-18H2,4-7H3
InChIKeyPKQNEGFXSSYXIV-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one?
The IUPAC name of 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one (CID 126692691) is 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one.
What is the SMILES notation for 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one?
The canonical SMILES for 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one is C=CCCC(=O)CCC(C)(C)CCCC(C)(C)CC(=C)OCC=C.
What is the InChIKey of 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one?
The InChIKey is PKQNEGFXSSYXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-8-10-12-20(23)13-16-21(4,5)14-11-15-22(6,7)18-19(3)24-17-9-2/h8-9H,1-3,10-18H2,4-7H3.
What are the key properties of 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one?
8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one has a molecular weight of 334.54 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,12,12-tetramethyl-14-prop-2-enoxypentadeca-1,14-dien-5-one is sourced from PubChem (CID 126692691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).