(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid

C12H20O2 — CID 20820807

IUPAC(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
SMILESC/C=C/CC(C)C(C/C=C/C)C(=O)O
InChIInChI=1S/C12H20O2/c1-4-6-8-10(3)11(12(13)14)9-7-5-2/h4-7,10-11H,8-9H2,1-3H3,(H,13,14)/b6-4+,7-5+
InChIKeyYNYDFKRQYZWXHM-YDFGWWAZSA-N
MW196.29 g/mol
LogP3.26
Rot. Bonds6

About (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid

(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid (PubChem CID 20820807) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
PubChem CID20820807
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
SMILESC/C=C/CC(C)C(C/C=C/C)C(=O)O
InChIInChI=1S/C12H20O2/c1-4-6-8-10(3)11(12(13)14)9-7-5-2/h4-7,10-11H,8-9H2,1-3H3,(H,13,14)/b6-4+,7-5+
InChIKeyYNYDFKRQYZWXHM-YDFGWWAZSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid?
The IUPAC name of (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid (CID 20820807) is (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid.
What is the SMILES notation for (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid?
The canonical SMILES for (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid is C/C=C/CC(C)C(C/C=C/C)C(=O)O.
What is the InChIKey of (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid?
The InChIKey is YNYDFKRQYZWXHM-YDFGWWAZSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-8-10(3)11(12(13)14)9-7-5-2/h4-7,10-11H,8-9H2,1-3H3,(H,13,14)/b6-4+,7-5+.
What are the key properties of (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid?
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid is sourced from PubChem (CID 20820807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).