(Z,2R,4S)-2,4-dimethylhept-5-enoic acid

C9H16O2 — CID 134872506

IUPAC(Z,2R,4S)-2,4-dimethylhept-5-enoic acid
SMILESC/C=C\[C@@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-5-7(2)6-8(3)9(10)11/h4-5,7-8H,6H2,1-3H3,(H,10,11)/b5-4-/t7-,8-/m1/s1
InChIKeyQJKXHKKXQWGDDY-ILFIBXKGSA-N
MW156.22 g/mol
LogP2.31
Rot. Bonds4

About (Z,2R,4S)-2,4-dimethylhept-5-enoic acid

(Z,2R,4S)-2,4-dimethylhept-5-enoic acid (PubChem CID 134872506) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (Z,2R,4S)-2,4-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name(Z,2R,4S)-2,4-dimethylhept-5-enoic acid
PubChem CID134872506
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(Z,2R,4S)-2,4-dimethylhept-5-enoic acid
SMILESC/C=C\[C@@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-5-7(2)6-8(3)9(10)11/h4-5,7-8H,6H2,1-3H3,(H,10,11)/b5-4-/t7-,8-/m1/s1
InChIKeyQJKXHKKXQWGDDY-ILFIBXKGSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.31
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 (Z,2R,4S)-2,4-dimethylhept-5-enoic acid?
The IUPAC name of (Z,2R,4S)-2,4-dimethylhept-5-enoic acid (CID 134872506) is (Z,2R,4S)-2,4-dimethylhept-5-enoic acid.
What is the SMILES notation for (Z,2R,4S)-2,4-dimethylhept-5-enoic acid?
The canonical SMILES for (Z,2R,4S)-2,4-dimethylhept-5-enoic acid is C/C=C\[C@@H](C)C[C@@H](C)C(=O)O.
What is the InChIKey of (Z,2R,4S)-2,4-dimethylhept-5-enoic acid?
The InChIKey is QJKXHKKXQWGDDY-ILFIBXKGSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-7(2)6-8(3)9(10)11/h4-5,7-8H,6H2,1-3H3,(H,10,11)/b5-4-/t7-,8-/m1/s1.
What are the key properties of (Z,2R,4S)-2,4-dimethylhept-5-enoic acid?
(Z,2R,4S)-2,4-dimethylhept-5-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,4S)-2,4-dimethylhept-5-enoic acid is sourced from PubChem (CID 134872506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).