[(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate

C14H22O2 — CID 10977049

IUPAC[(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate
SMILESC#CCCCC(=O)OC[C@@H](CC=C)C(C)C
InChIInChI=1S/C14H22O2/c1-5-7-8-10-14(15)16-11-13(9-6-2)12(3)4/h1,6,12-13H,2,7-11H2,3-4H3/t13-/m1/s1
InChIKeyLLCHAWXUIKGZKY-CYBMUJFWSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds8

About [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate

[(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate (PubChem CID 10977049) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate.

Molecular Properties

Compound Name[(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate
PubChem CID10977049
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate
SMILESC#CCCCC(=O)OC[C@@H](CC=C)C(C)C
InChIInChI=1S/C14H22O2/c1-5-7-8-10-14(15)16-11-13(9-6-2)12(3)4/h1,6,12-13H,2,7-11H2,3-4H3/t13-/m1/s1
InChIKeyLLCHAWXUIKGZKY-CYBMUJFWSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-allylisovalerate
CID 13246109
Methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
CID 14056978
5-Hexenoic acid, 3-methyl-, ethyl ester
CID 10866583
Ethyl 3-tert-butylhex-5-enoate
CID 13618228
Ethyl 3-(2-fluoropropan-2-yl)pent-4-enoate
CID 20066229
Methyl 3,4-dimethyl-5-hexenoate
CID 12589764
Ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate
CID 14060064
ethyl (2S)-2-propan-2-ylpent-4-enoate
CID 60153109
Ethyl 3-ethenyl-2-methylhexanoate
CID 85185648
Ethyl 2,3,4-trimethylpent-4-enoate
CID 101400101
5-Propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
CID 102201167
Methyl 2-prop-2-ynylpent-4-enoate
CID 102368824

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate?
The IUPAC name of [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate (CID 10977049) is [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate.
What is the SMILES notation for [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate?
The canonical SMILES for [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate is C#CCCCC(=O)OC[C@@H](CC=C)C(C)C.
What is the InChIKey of [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate?
The InChIKey is LLCHAWXUIKGZKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-8-10-14(15)16-11-13(9-6-2)12(3)4/h1,6,12-13H,2,7-11H2,3-4H3/t13-/m1/s1.
What are the key properties of [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate?
[(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate has a molecular weight of 222.33 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate is sourced from PubChem (CID 10977049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).