(E)-3,4-dimethyldec-2-enoic acid

C12H22O2 — CID 21291017

IUPAC(E)-3,4-dimethyldec-2-enoic acid
SMILESCCCCCCC(C)/C(C)=C/C(=O)O
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-10(2)11(3)9-12(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/b11-9+
InChIKeyZQJKMKZHAZNKAP-PKNBQFBNSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About (E)-3,4-dimethyldec-2-enoic acid

(E)-3,4-dimethyldec-2-enoic acid (PubChem CID 21291017) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-3,4-dimethyldec-2-enoic acid.

Molecular Properties

Compound Name(E)-3,4-dimethyldec-2-enoic acid
PubChem CID21291017
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-3,4-dimethyldec-2-enoic acid
SMILESCCCCCCC(C)/C(C)=C/C(=O)O
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-10(2)11(3)9-12(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/b11-9+
InChIKeyZQJKMKZHAZNKAP-PKNBQFBNSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dimethyldec-2-enoic acid?
The IUPAC name of (E)-3,4-dimethyldec-2-enoic acid (CID 21291017) is (E)-3,4-dimethyldec-2-enoic acid.
What is the SMILES notation for (E)-3,4-dimethyldec-2-enoic acid?
The canonical SMILES for (E)-3,4-dimethyldec-2-enoic acid is CCCCCCC(C)/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3,4-dimethyldec-2-enoic acid?
The InChIKey is ZQJKMKZHAZNKAP-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-10(2)11(3)9-12(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/b11-9+.
What are the key properties of (E)-3,4-dimethyldec-2-enoic acid?
(E)-3,4-dimethyldec-2-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dimethyldec-2-enoic acid is sourced from PubChem (CID 21291017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).