2,7-dimethylocta-1,7-diene-3,6-dione

C10H14O2 — CID 12031919

IUPAC2,7-dimethylocta-1,7-diene-3,6-dione
SMILESC=C(C)C(=O)CCC(=O)C(=C)C
InChIInChI=1S/C10H14O2/c1-7(2)9(11)5-6-10(12)8(3)4/h1,3,5-6H2,2,4H3
InChIKeyZZFOSRAYCXZDSR-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds5

About 2,7-dimethylocta-1,7-diene-3,6-dione

2,7-dimethylocta-1,7-diene-3,6-dione (PubChem CID 12031919) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,7-dimethylocta-1,7-diene-3,6-dione.

Molecular Properties

Compound Name2,7-dimethylocta-1,7-diene-3,6-dione
PubChem CID12031919
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,7-dimethylocta-1,7-diene-3,6-dione
SMILESC=C(C)C(=O)CCC(=O)C(=C)C
InChIInChI=1S/C10H14O2/c1-7(2)9(11)5-6-10(12)8(3)4/h1,3,5-6H2,2,4H3
InChIKeyZZFOSRAYCXZDSR-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Pentyl-1-buten-3-one
CID 62218
5-Methyl-3-methylidenehex-5-en-2-one
CID 103953
6-Methyl-6-hepten-2-one
CID 151509
2-Nonanone, 3-methylene-
CID 3017847
3-Methylene-2,6-heptanedione
CID 7015329
2-Methylidenecyclooctan-1-one
CID 12627953
4-(Difluoromethylidene)-2-methyloct-1-en-3-one
CID 10012699
Cyclododecanone, 2-methylene-
CID 534631
2-Methylhept-1-en-3-one
CID 12585813
Ethylpropylacrolein
CID 13140441
5-Methylideneundecan-2-one
CID 10866978
3-Acetyl-1,2-nonadiene
CID 12616865

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylocta-1,7-diene-3,6-dione?
The IUPAC name of 2,7-dimethylocta-1,7-diene-3,6-dione (CID 12031919) is 2,7-dimethylocta-1,7-diene-3,6-dione.
What is the SMILES notation for 2,7-dimethylocta-1,7-diene-3,6-dione?
The canonical SMILES for 2,7-dimethylocta-1,7-diene-3,6-dione is C=C(C)C(=O)CCC(=O)C(=C)C.
What is the InChIKey of 2,7-dimethylocta-1,7-diene-3,6-dione?
The InChIKey is ZZFOSRAYCXZDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)9(11)5-6-10(12)8(3)4/h1,3,5-6H2,2,4H3.
What are the key properties of 2,7-dimethylocta-1,7-diene-3,6-dione?
2,7-dimethylocta-1,7-diene-3,6-dione has a molecular weight of 166.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylocta-1,7-diene-3,6-dione is sourced from PubChem (CID 12031919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).