hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate

C11H10O2 — CID 101186906

IUPAChex-5-en-3-ynyl (E)-pent-2-en-4-ynoate
SMILESC#C/C=C/C(=O)OCCC#CC=C
InChIInChI=1S/C11H10O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h2-3,6,9H,1,8,10H2/b9-6+
InChIKeyRFIGQKDWWXCENA-RMKNXTFCSA-N
MW174.20 g/mol
LogP1.30
Rot. Bonds3

About hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate

hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate (PubChem CID 101186906) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate.

Molecular Properties

Compound Namehex-5-en-3-ynyl (E)-pent-2-en-4-ynoate
PubChem CID101186906
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Namehex-5-en-3-ynyl (E)-pent-2-en-4-ynoate
SMILESC#C/C=C/C(=O)OCCC#CC=C
InChIInChI=1S/C11H10O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h2-3,6,9H,1,8,10H2/b9-6+
InChIKeyRFIGQKDWWXCENA-RMKNXTFCSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
pent-2-en-4-ynoic acid
CID 54170005
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459
hept-6-en-4-ynoyl chloride
CID 155621809
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436

Frequently Asked Questions

What is the IUPAC name of hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate?
The IUPAC name of hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate (CID 101186906) is hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate.
What is the SMILES notation for hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate?
The canonical SMILES for hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate is C#C/C=C/C(=O)OCCC#CC=C.
What is the InChIKey of hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate?
The InChIKey is RFIGQKDWWXCENA-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H10O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h2-3,6,9H,1,8,10H2/b9-6+.
What are the key properties of hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate?
hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate has a molecular weight of 174.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate is sourced from PubChem (CID 101186906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).