(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one

C15H22O3 — CID 91727820

IUPAC(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one
SMILESC=CC1(C)CCC(C(C)C(=O)/C=C(\O)C(=C)C)O1
InChIInChI=1S/C15H22O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,9,11,14,16H,1-2,7-8H2,3-5H3/b12-9-
InChIKeyAYJCMTOVQWMEDB-XFXZXTDPSA-N
MW250.34 g/mol
LogP3.33
Rot. Bonds5

About (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one

(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one (PubChem CID 91727820) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one
PubChem CID91727820
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one
SMILESC=CC1(C)CCC(C(C)C(=O)/C=C(\O)C(=C)C)O1
InChIInChI=1S/C15H22O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,9,11,14,16H,1-2,7-8H2,3-5H3/b12-9-
InChIKeyAYJCMTOVQWMEDB-XFXZXTDPSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 131221986
3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one
CID 529919
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
(E,2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 163189246
2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
CID 78410102
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one
CID 102441802
2-(5-ethenyl-5-methyloxolan-2-yl)-3-hydroxypropanoic acid
CID 44566293
(2S)-2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propanal
CID 90477447
(2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-1-ol
CID 162923110
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol
CID 163035197
(2S,5S,6S)-2-ethenyl-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane
CID 53310182

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one?
The IUPAC name of (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one (CID 91727820) is (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one.
What is the SMILES notation for (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one?
The canonical SMILES for (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one is C=CC1(C)CCC(C(C)C(=O)/C=C(\O)C(=C)C)O1.
What is the InChIKey of (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one?
The InChIKey is AYJCMTOVQWMEDB-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,9,11,14,16H,1-2,7-8H2,3-5H3/b12-9-.
What are the key properties of (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one?
(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one has a molecular weight of 250.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one is sourced from PubChem (CID 91727820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).