(2E)-3,7-dimethylnona-2,6-dienoic acid

C11H18O2 — CID 170842129

IUPAC(2E)-3,7-dimethylnona-2,6-dienoic acid
SMILESCCC(C)=CCC/C(C)=C/C(=O)O
InChIInChI=1S/C11H18O2/c1-4-9(2)6-5-7-10(3)8-11(12)13/h6,8H,4-5,7H2,1-3H3,(H,12,13)/b9-6?,10-8+
InChIKeyLWHQTPUIZGPQIW-OWBFWQEZSA-N
MW182.26 g/mol
LogP3.15
Rot. Bonds5

About (2E)-3,7-dimethylnona-2,6-dienoic acid

(2E)-3,7-dimethylnona-2,6-dienoic acid (PubChem CID 170842129) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2E)-3,7-dimethylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-3,7-dimethylnona-2,6-dienoic acid
PubChem CID170842129
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2E)-3,7-dimethylnona-2,6-dienoic acid
SMILESCCC(C)=CCC/C(C)=C/C(=O)O
InChIInChI=1S/C11H18O2/c1-4-9(2)6-5-7-10(3)8-11(12)13/h6,8H,4-5,7H2,1-3H3,(H,12,13)/b9-6?,10-8+
InChIKeyLWHQTPUIZGPQIW-OWBFWQEZSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenoic acid
CID 172767387
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(E)-5-methylhept-4-enoic acid
CID 83694352
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(E)-3-methylpent-2-enoic acid
CID 5473433
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid
CID 54551052
(E)-7-methylnon-6-en-3-one
CID 22749805
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid
CID 163184467
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
CID 160780461

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylnona-2,6-dienoic acid?
The IUPAC name of (2E)-3,7-dimethylnona-2,6-dienoic acid (CID 170842129) is (2E)-3,7-dimethylnona-2,6-dienoic acid.
What is the SMILES notation for (2E)-3,7-dimethylnona-2,6-dienoic acid?
The canonical SMILES for (2E)-3,7-dimethylnona-2,6-dienoic acid is CCC(C)=CCC/C(C)=C/C(=O)O.
What is the InChIKey of (2E)-3,7-dimethylnona-2,6-dienoic acid?
The InChIKey is LWHQTPUIZGPQIW-OWBFWQEZSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-9(2)6-5-7-10(3)8-11(12)13/h6,8H,4-5,7H2,1-3H3,(H,12,13)/b9-6?,10-8+.
What are the key properties of (2E)-3,7-dimethylnona-2,6-dienoic acid?
(2E)-3,7-dimethylnona-2,6-dienoic acid has a molecular weight of 182.26 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylnona-2,6-dienoic acid is sourced from PubChem (CID 170842129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).