hex-4-yn-3-yl (E)-oct-3-enoate

C14H22O2 — CID 91697625

IUPAChex-4-yn-3-yl (E)-oct-3-enoate
SMILESCC#CC(CC)OC(=O)C/C=C/CCCC
InChIInChI=1S/C14H22O2/c1-4-7-8-9-10-12-14(15)16-13(6-3)11-5-2/h9-10,13H,4,6-8,12H2,1-3H3/b10-9+
InChIKeyUKWYAJGZGAHXMW-MDZDMXLPSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds7

About hex-4-yn-3-yl (E)-oct-3-enoate

hex-4-yn-3-yl (E)-oct-3-enoate (PubChem CID 91697625) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is hex-4-yn-3-yl (E)-oct-3-enoate.

Molecular Properties

Compound Namehex-4-yn-3-yl (E)-oct-3-enoate
PubChem CID91697625
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namehex-4-yn-3-yl (E)-oct-3-enoate
SMILESCC#CC(CC)OC(=O)C/C=C/CCCC
InChIInChI=1S/C14H22O2/c1-4-7-8-9-10-12-14(15)16-13(6-3)11-5-2/h9-10,13H,4,6-8,12H2,1-3H3/b10-9+
InChIKeyUKWYAJGZGAHXMW-MDZDMXLPSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.47
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 oct-3-enoate
CID 161528
3-Octenyl propionate, (3Z)-
CID 20836326
Ethyl (E)-oct-3-enoate
CID 5364397
4-Hepten-2-ol, acetate, (Z)-
CID 5352816
cis-3-Hexenyl 2-octynoate
CID 5367687
Ethyl (Z)-oct-3-enoate
CID 5352797
3-Octen-1-ol, acetate, (E)-
CID 5363205
3Z-Octenyl acetate
CID 5363208
3-Nonenoic acid, ethyl ester
CID 1636702
(Z)-1-Methylhex-3-enyl butyrate
CID 5352817
2-Nonynoic acid, 3-hexenyl ester, (Z)-
CID 5367676
(Z)-3-Hexenyl oct-2-ynoate
CID 6437654

Frequently Asked Questions

What is the IUPAC name of hex-4-yn-3-yl (E)-oct-3-enoate?
The IUPAC name of hex-4-yn-3-yl (E)-oct-3-enoate (CID 91697625) is hex-4-yn-3-yl (E)-oct-3-enoate.
What is the SMILES notation for hex-4-yn-3-yl (E)-oct-3-enoate?
The canonical SMILES for hex-4-yn-3-yl (E)-oct-3-enoate is CC#CC(CC)OC(=O)C/C=C/CCCC.
What is the InChIKey of hex-4-yn-3-yl (E)-oct-3-enoate?
The InChIKey is UKWYAJGZGAHXMW-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-7-8-9-10-12-14(15)16-13(6-3)11-5-2/h9-10,13H,4,6-8,12H2,1-3H3/b10-9+.
What are the key properties of hex-4-yn-3-yl (E)-oct-3-enoate?
hex-4-yn-3-yl (E)-oct-3-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yn-3-yl (E)-oct-3-enoate is sourced from PubChem (CID 91697625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).