3,7-dimethylocta-1,6-diene;3-oxododecanoic acid

C22H40O3 — CID 87509863

IUPAC3,7-dimethylocta-1,6-diene;3-oxododecanoic acid
SMILESC=CC(C)CCC=C(C)C.CCCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C12H22O3.C10H18/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;1-5-10(4)8-6-7-9(2)3/h2-10H2,1H3,(H,14,15);5,7,10H,1,6,8H2,2-4H3
InChIKeyYRWMYQVUVQFXJM-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.73
Rot. Bonds14

About 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid

3,7-dimethylocta-1,6-diene;3-oxododecanoic acid (PubChem CID 87509863) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-diene;3-oxododecanoic acid
PubChem CID87509863
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name3,7-dimethylocta-1,6-diene;3-oxododecanoic acid
SMILESC=CC(C)CCC=C(C)C.CCCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C12H22O3.C10H18/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;1-5-10(4)8-6-7-9(2)3/h2-10H2,1H3,(H,14,15);5,7,10H,1,6,8H2,2-4H3
InChIKeyYRWMYQVUVQFXJM-UHFFFAOYSA-N
XLogP6.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylocta-2,7-dienyl 3-oxoundecanoate
CID 54429845
sodium;ethanamine;gold;hydride;3-oxohexadecanoic acid
CID 174790756
3-oxoicosa-11,14-dienoic acid
CID 123247176
3,7-dimethylocta-1,6-diene;(6E)-2,6-dimethylocta-2,6-diene
CID 165013974
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
3-oxoundec-10-enoic acid
CID 126707830
13-methyl-3-oxotetradecanoic acid
CID 171037403
(2,6,11,15-tetramethyl-9-oxohexadeca-2,7,14-trien-8-yl) octanoate
CID 174285754
(7S,8E,11Z,13S)-7,9,11,13-tetramethyloctadeca-8,11-dienoic acid
CID 176732810
ethenol;octadecanoic acid
CID 87216470
16,18-dioxoheptacosanoic acid
CID 101056958
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid?
The IUPAC name of 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid (CID 87509863) is 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid.
What is the SMILES notation for 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid?
The canonical SMILES for 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid is C=CC(C)CCC=C(C)C.CCCCCCCCCC(=O)CC(=O)O.
What is the InChIKey of 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid?
The InChIKey is YRWMYQVUVQFXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C10H18/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;1-5-10(4)8-6-7-9(2)3/h2-10H2,1H3,(H,14,15);5,7,10H,1,6,8H2,2-4H3.
What are the key properties of 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid?
3,7-dimethylocta-1,6-diene;3-oxododecanoic acid has a molecular weight of 352.56 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-diene;3-oxododecanoic acid is sourced from PubChem (CID 87509863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).