prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate

C11H17ClO2 — CID 87471374

IUPACprop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate
SMILESC=CCOC(=O)[C@@H](CC=CCl)C(C)C
InChIInChI=1S/C11H17ClO2/c1-4-8-14-11(13)10(9(2)3)6-5-7-12/h4-5,7,9-10H,1,6,8H2,2-3H3/t10-/m0/s1
InChIKeyAMCFGQXFWOJKDF-JTQLQIEISA-N
MW216.71 g/mol
LogP3.13
Rot. Bonds6

About prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate

prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate (PubChem CID 87471374) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate
PubChem CID87471374
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Nameprop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate
SMILESC=CCOC(=O)[C@@H](CC=CCl)C(C)C
InChIInChI=1S/C11H17ClO2/c1-4-8-14-11(13)10(9(2)3)6-5-7-12/h4-5,7,9-10H,1,6,8H2,2-3H3/t10-/m0/s1
InChIKeyAMCFGQXFWOJKDF-JTQLQIEISA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 11513844
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride
CID 91998874
bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098059
(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098058
(2S)-5-chloro-N,N-dimethyl-2-propan-2-ylpent-4-enamide
CID 57377208
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
CID 58877383
CID 58877383
(E)-5-chloro-2-methylpent-4-enoic acid
CID 107900872
methyl 5-chloro-2-methylpent-4-enoate
CID 123627681
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid;2-phenylethanamine
CID 88545061

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate?
The IUPAC name of prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate (CID 87471374) is prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate?
The canonical SMILES for prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate is C=CCOC(=O)[C@@H](CC=CCl)C(C)C.
What is the InChIKey of prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate?
The InChIKey is AMCFGQXFWOJKDF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17ClO2/c1-4-8-14-11(13)10(9(2)3)6-5-7-12/h4-5,7,9-10H,1,6,8H2,2-3H3/t10-/m0/s1.
What are the key properties of prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate?
prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate has a molecular weight of 216.71 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-5-chloro-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 87471374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).