hept-6-en-1-yn-3-yl acetate

C9H12O2 — CID 11446449

IUPAChept-6-en-1-yn-3-yl acetate
SMILESC#CC(CCC=C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h2,4,9H,1,6-7H2,3H3
InChIKeyYECVHFDRKXALPW-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds4

About hept-6-en-1-yn-3-yl acetate

hept-6-en-1-yn-3-yl acetate (PubChem CID 11446449) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is hept-6-en-1-yn-3-yl acetate.

Molecular Properties

Compound Namehept-6-en-1-yn-3-yl acetate
PubChem CID11446449
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namehept-6-en-1-yn-3-yl acetate
SMILESC#CC(CCC=C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h2,4,9H,1,6-7H2,3H3
InChIKeyYECVHFDRKXALPW-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Acetoxy-5-hexene
CID 10953619
1,6-Heptadien-4-ol, acetate
CID 18541556
Hex-5-en-2-yl acetate
CID 13333854
(S)-hept-6-en-3-yl acetate
CID 10012140
ethyl (4R)-4-hydroxyoct-7-en-2-ynoate
CID 11788647
1-Acetoxy-5-hexen-2-yne
CID 13709144
ethyl (4S)-4-hydroxyoct-7-en-2-ynoate
CID 44140034
[(2S)-hept-6-en-2-yl] prop-2-ynoate
CID 44248971
[(2R)-hex-5-en-2-yl] acetate
CID 46237776
Dec-9-en-4-ynyl acetate
CID 101267064
methyl (4S)-4-hydroxyoct-7-en-2-ynoate
CID 101477377
2-Methylnona-1,8-dien-3-yn-5-yl acetate
CID 102082344

Frequently Asked Questions

What is the IUPAC name of hept-6-en-1-yn-3-yl acetate?
The IUPAC name of hept-6-en-1-yn-3-yl acetate (CID 11446449) is hept-6-en-1-yn-3-yl acetate.
What is the SMILES notation for hept-6-en-1-yn-3-yl acetate?
The canonical SMILES for hept-6-en-1-yn-3-yl acetate is C#CC(CCC=C)OC(C)=O.
What is the InChIKey of hept-6-en-1-yn-3-yl acetate?
The InChIKey is YECVHFDRKXALPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h2,4,9H,1,6-7H2,3H3.
What are the key properties of hept-6-en-1-yn-3-yl acetate?
hept-6-en-1-yn-3-yl acetate has a molecular weight of 152.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-1-yn-3-yl acetate is sourced from PubChem (CID 11446449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).