(E,5S)-5-methylhept-2-enoic acid

C8H14O2 — CID 12974162

IUPAC(E,5S)-5-methylhept-2-enoic acid
SMILESCC[C@H](C)C/C=C/C(=O)O
InChIInChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
InChIKeyWCNAROBWFNTKGN-KNIZRNDPSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds4

About (E,5S)-5-methylhept-2-enoic acid

(E,5S)-5-methylhept-2-enoic acid (PubChem CID 12974162) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E,5S)-5-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-methylhept-2-enoic acid
PubChem CID12974162
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E,5S)-5-methylhept-2-enoic acid
SMILESCC[C@H](C)C/C=C/C(=O)O
InChIInChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
InChIKeyWCNAROBWFNTKGN-KNIZRNDPSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-methylhept-2-enoic acid?
The IUPAC name of (E,5S)-5-methylhept-2-enoic acid (CID 12974162) is (E,5S)-5-methylhept-2-enoic acid.
What is the SMILES notation for (E,5S)-5-methylhept-2-enoic acid?
The canonical SMILES for (E,5S)-5-methylhept-2-enoic acid is CC[C@H](C)C/C=C/C(=O)O.
What is the InChIKey of (E,5S)-5-methylhept-2-enoic acid?
The InChIKey is WCNAROBWFNTKGN-KNIZRNDPSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1.
What are the key properties of (E,5S)-5-methylhept-2-enoic acid?
(E,5S)-5-methylhept-2-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-methylhept-2-enoic acid is sourced from PubChem (CID 12974162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).