(3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one

C17H26O — CID 87815383

IUPAC(3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one
SMILESCC(C)=CC=CC(C)=CCCC(=O)/C=C\C(C)C
InChIInChI=1S/C17H26O/c1-14(2)8-6-9-16(5)10-7-11-17(18)13-12-15(3)4/h6,8-10,12-13,15H,7,11H2,1-5H3/b9-6?,13-12-,16-10?
InChIKeyCKMFRVJJMQWUKD-RSSGXLRRSA-N
MW246.39 g/mol
LogP5.02
Rot. Bonds7

About (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one

(3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one (PubChem CID 87815383) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one.

Molecular Properties

Compound Name(3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one
PubChem CID87815383
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one
SMILESCC(C)=CC=CC(C)=CCCC(=O)/C=C\C(C)C
InChIInChI=1S/C17H26O/c1-14(2)8-6-9-16(5)10-7-11-17(18)13-12-15(3)4/h6,8-10,12-13,15H,7,11H2,1-5H3/b9-6?,13-12-,16-10?
InChIKeyCKMFRVJJMQWUKD-RSSGXLRRSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4E,6E)-2,6,10-trimethyltrideca-2,4,6-triene
CID 173229082
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene
CID 53395140
(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
CID 58079855
2,8,12-trimethyltrideca-5,7,11-trien-4-one
CID 54329025
2,6-dimethylhepta-2,4-diene;2,7-dimethylocta-2,4,6-triene
CID 162298747
(E)-1-fluoro-5-methylhex-3-en-2-one
CID 12954299
(3E,5Z,7Z,9E)-6,10,14-trimethylpentadeca-3,5,7,9,13-pentaen-2-one
CID 134820096
3,7-dimethylocta-2,4,6-trienyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 91047472
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
2,6-dimethylhepta-2,4-diene;2,7-dimethylocta-2,4,6-triene;methane
CID 162272245
(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenal
CID 175857792
carbonic acid;3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaene
CID 173093653

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one?
The IUPAC name of (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one (CID 87815383) is (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one.
What is the SMILES notation for (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one?
The canonical SMILES for (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one is CC(C)=CC=CC(C)=CCCC(=O)/C=C\C(C)C.
What is the InChIKey of (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one?
The InChIKey is CKMFRVJJMQWUKD-RSSGXLRRSA-N. The full InChI is InChI=1S/C17H26O/c1-14(2)8-6-9-16(5)10-7-11-17(18)13-12-15(3)4/h6,8-10,12-13,15H,7,11H2,1-5H3/b9-6?,13-12-,16-10?.
What are the key properties of (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one?
(3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one has a molecular weight of 246.39 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one is sourced from PubChem (CID 87815383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).