1-acetyloxyhex-5-enyl acetate

C10H16O4 — CID 15000176

IUPAC1-acetyloxyhex-5-enyl acetate
SMILESC=CCCCC(OC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O4/c1-4-5-6-7-10(13-8(2)11)14-9(3)12/h4,10H,1,5-7H2,2-3H3
InChIKeyDCIMFBRGKXRVAG-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.79
Rot. Bonds6

About 1-acetyloxyhex-5-enyl acetate

1-acetyloxyhex-5-enyl acetate (PubChem CID 15000176) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-acetyloxyhex-5-enyl acetate.

Molecular Properties

Compound Name1-acetyloxyhex-5-enyl acetate
PubChem CID15000176
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-acetyloxyhex-5-enyl acetate
SMILESC=CCCCC(OC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O4/c1-4-5-6-7-10(13-8(2)11)14-9(3)12/h4,10H,1,5-7H2,2-3H3
InChIKeyDCIMFBRGKXRVAG-UHFFFAOYSA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

nonacosa-1,28-dien-15-yl acetate
CID 101064980
1-acetyloxydec-5-enyl acetate
CID 86759751
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521
[(2R)-hept-6-en-2-yl] (2E,4R,5S)-4,5-diacetyloxyhepta-2,6-dienoate
CID 56600286
2-acetylhept-6-enoic acid
CID 14867645
[(2E)-3-methylocta-2,7-dien-4-yl] acetate
CID 11789853
1-acetyloxytetradecyl acetate
CID 88785738
7-oxohept-1-en-3-yl acetate
CID 11052076
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
hex-5-enyl acetate
CID 537536
3-(2-hydroxyethyl)oct-7-en-2-one
CID 103343971

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyhex-5-enyl acetate?
The IUPAC name of 1-acetyloxyhex-5-enyl acetate (CID 15000176) is 1-acetyloxyhex-5-enyl acetate.
What is the SMILES notation for 1-acetyloxyhex-5-enyl acetate?
The canonical SMILES for 1-acetyloxyhex-5-enyl acetate is C=CCCCC(OC(C)=O)OC(C)=O.
What is the InChIKey of 1-acetyloxyhex-5-enyl acetate?
The InChIKey is DCIMFBRGKXRVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-7-10(13-8(2)11)14-9(3)12/h4,10H,1,5-7H2,2-3H3.
What are the key properties of 1-acetyloxyhex-5-enyl acetate?
1-acetyloxyhex-5-enyl acetate has a molecular weight of 200.23 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyhex-5-enyl acetate is sourced from PubChem (CID 15000176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).