(3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one

C14H22O — CID 101118462

IUPAC(3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one
SMILESCC/C=C/CC/C(C)=C/C=C(\C)C(C)=O
InChIInChI=1S/C14H22O/c1-5-6-7-8-9-12(2)10-11-13(3)14(4)15/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+,12-10+,13-11+
InChIKeyXTTBJDJKIZJTLQ-MITLNSAVSA-N
MW206.33 g/mol
LogP4.21
Rot. Bonds6

About (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one

(3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one (PubChem CID 101118462) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one.

Molecular Properties

Compound Name(3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one
PubChem CID101118462
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one
SMILESCC/C=C/CC/C(C)=C/C=C(\C)C(C)=O
InChIInChI=1S/C14H22O/c1-5-6-7-8-9-12(2)10-11-13(3)14(4)15/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+,12-10+,13-11+
InChIKeyXTTBJDJKIZJTLQ-MITLNSAVSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.21
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987
4-oxodec-7-enal
CID 3016242
hept-4-enoic acid;hydrochloride
CID 143782457
(4E,6E)-4,7,11-trimethyldodeca-4,6,10-trien-3-one
CID 6450497
[(E)-hept-4-enoyl] (E)-hept-4-enoate
CID 22081122
(Z)-non-6-en-2-one
CID 11105450
aminomethyl (Z)-hept-4-enoate
CID 163532586
acetic acid;(Z)-hex-3-ene
CID 87142970
2-hex-3-enyl-3-methylbut-2-enedioic acid
CID 175540472
3-methylnona-3,5-dien-2-one
CID 173004598
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232

Frequently Asked Questions

What is the IUPAC name of (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one?
The IUPAC name of (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one (CID 101118462) is (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one.
What is the SMILES notation for (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one?
The canonical SMILES for (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one is CC/C=C/CC/C(C)=C/C=C(\C)C(C)=O.
What is the InChIKey of (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one?
The InChIKey is XTTBJDJKIZJTLQ-MITLNSAVSA-N. The full InChI is InChI=1S/C14H22O/c1-5-6-7-8-9-12(2)10-11-13(3)14(4)15/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+,12-10+,13-11+.
What are the key properties of (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one?
(3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one has a molecular weight of 206.33 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,9E)-3,6-dimethyldodeca-3,5,9-trien-2-one is sourced from PubChem (CID 101118462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).