1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

C13H18O3 — CID 14737856

IUPAC1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCC/C=C/C1=C(C)C(=O)C12OCCO2
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-11-10(2)12(14)13(11)15-8-9-16-13/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyFNUDOSDTDJDNQD-VOTSOKGWSA-N
MW222.28 g/mol
LogP2.38
Rot. Bonds4

About 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one

1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 14737856) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID14737856
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCCCC/C=C/C1=C(C)C(=O)C12OCCO2
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-11-10(2)12(14)13(11)15-8-9-16-13/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyFNUDOSDTDJDNQD-VOTSOKGWSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 134895890
(5S)-8,10-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione
CID 162401657
2-Methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715040
1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
CID 121430252
(3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 155334806
3-Ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10397183
2,3-Bis(ethenyl)-4,4-dimethoxycyclobut-2-en-1-one
CID 10442293
(3aS,6aS)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11148252
1-[(4S,5S)-5-(2-ethenylbuta-1,3-dienyl)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methylidenebutan-1-one
CID 11572858
1-Methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715039
6-[(E)-but-2-enoxy]-6-methoxy-2,4-dimethylcyclohexa-2,4-dien-1-one
CID 23649778
1,2-Dimethyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 45083077

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 14737856) is 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is CCCC/C=C/C1=C(C)C(=O)C12OCCO2.
What is the InChIKey of 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is FNUDOSDTDJDNQD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-6-7-11-10(2)12(14)13(11)15-8-9-16-13/h6-7H,3-5,8-9H2,1-2H3/b7-6+.
What are the key properties of 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one?
1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 222.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-1-enyl]-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 14737856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).