6,8-dimethylidenetrideca-1,12-dien-7-one

C15H22O — CID 121004746

IUPAC6,8-dimethylidenetrideca-1,12-dien-7-one
SMILESC=CCCCC(=C)C(=O)C(=C)CCCC=C
InChIInChI=1S/C15H22O/c1-5-7-9-11-13(3)15(16)14(4)12-10-8-6-2/h5-6H,1-4,7-12H2
InChIKeyBTFPZXRQNFHPIU-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.38
Rot. Bonds10

About 6,8-dimethylidenetrideca-1,12-dien-7-one

6,8-dimethylidenetrideca-1,12-dien-7-one (PubChem CID 121004746) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 6,8-dimethylidenetrideca-1,12-dien-7-one.

Molecular Properties

Compound Name6,8-dimethylidenetrideca-1,12-dien-7-one
PubChem CID121004746
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name6,8-dimethylidenetrideca-1,12-dien-7-one
SMILESC=CCCCC(=C)C(=O)C(=C)CCCC=C
InChIInChI=1S/C15H22O/c1-5-7-9-11-13(3)15(16)14(4)12-10-8-6-2/h5-6H,1-4,7-12H2
InChIKeyBTFPZXRQNFHPIU-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hepta-1,6-diene-2-thiol
CID 150042707
(3E)-3-ethylideneoct-7-enoic acid
CID 22672889
non-8-en-4-one
CID 11137251
tricosa-1,22-dien-12-one
CID 86210796
3-amino-2-methylnon-8-en-4-one
CID 116549029
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enamide
CID 166991988
nonadec-18-enoic acid
CID 543857
octadec-17-enoic acid
CID 5312444
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
N-tert-butylhex-5-enamide
CID 15640339
12-aminododec-1-en-6-one
CID 116551538

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethylidenetrideca-1,12-dien-7-one?
The IUPAC name of 6,8-dimethylidenetrideca-1,12-dien-7-one (CID 121004746) is 6,8-dimethylidenetrideca-1,12-dien-7-one.
What is the SMILES notation for 6,8-dimethylidenetrideca-1,12-dien-7-one?
The canonical SMILES for 6,8-dimethylidenetrideca-1,12-dien-7-one is C=CCCCC(=C)C(=O)C(=C)CCCC=C.
What is the InChIKey of 6,8-dimethylidenetrideca-1,12-dien-7-one?
The InChIKey is BTFPZXRQNFHPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-5-7-9-11-13(3)15(16)14(4)12-10-8-6-2/h5-6H,1-4,7-12H2.
What are the key properties of 6,8-dimethylidenetrideca-1,12-dien-7-one?
6,8-dimethylidenetrideca-1,12-dien-7-one has a molecular weight of 218.34 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethylidenetrideca-1,12-dien-7-one is sourced from PubChem (CID 121004746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).