(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid

C10H14O2 — CID 145439672

IUPAC(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)[C@H](C)CC(=O)O
InChIInChI=1S/C10H14O2/c1-4-6-9(5-2)8(3)7-10(11)12/h4-6,8H,1-2,7H2,3H3,(H,11,12)/b9-6+/t8-/m1/s1
InChIKeyUEOJBZPXINNPMB-GTUWVTDSSA-N
MW166.22 g/mol
LogP2.40
Rot. Bonds5

About (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid

(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid (PubChem CID 145439672) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
PubChem CID145439672
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)[C@H](C)CC(=O)O
InChIInChI=1S/C10H14O2/c1-4-6-9(5-2)8(3)7-10(11)12/h4-6,8H,1-2,7H2,3H3,(H,11,12)/b9-6+/t8-/m1/s1
InChIKeyUEOJBZPXINNPMB-GTUWVTDSSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
The IUPAC name of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid (CID 145439672) is (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid.
What is the SMILES notation for (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
The canonical SMILES for (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid is C=C/C=C(\C=C)[C@H](C)CC(=O)O.
What is the InChIKey of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
The InChIKey is UEOJBZPXINNPMB-GTUWVTDSSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-6-9(5-2)8(3)7-10(11)12/h4-6,8H,1-2,7H2,3H3,(H,11,12)/b9-6+/t8-/m1/s1.
What are the key properties of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid is sourced from PubChem (CID 145439672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).