(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid

C8H13ClO2 — CID 11513844

IUPAC(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(C/C=C/Cl)C(=O)O
InChIInChI=1S/C8H13ClO2/c1-6(2)7(8(10)11)4-3-5-9/h3,5-7H,4H2,1-2H3,(H,10,11)/b5-3+
InChIKeyNOPVMHYFCPFLOH-HWKANZROSA-N
MW176.64 g/mol
LogP2.49
Rot. Bonds4

About (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid

(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid (PubChem CID 11513844) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
PubChem CID11513844
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(C/C=C/Cl)C(=O)O
InChIInChI=1S/C8H13ClO2/c1-6(2)7(8(10)11)4-3-5-9/h3,5-7H,4H2,1-2H3,(H,10,11)/b5-3+
InChIKeyNOPVMHYFCPFLOH-HWKANZROSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid (CID 11513844) is (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid is CC(C)C(C/C=C/Cl)C(=O)O.
What is the InChIKey of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid?
The InChIKey is NOPVMHYFCPFLOH-HWKANZROSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(2)7(8(10)11)4-3-5-9/h3,5-7H,4H2,1-2H3,(H,10,11)/b5-3+.
What are the key properties of (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid?
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid has a molecular weight of 176.64 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 11513844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).