(5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one

C9H14O3 — CID 5367539

IUPAC(5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one
SMILESC/C=C1\COC(=O)CC1CCO
InChIInChI=1S/C9H14O3/c1-2-7-6-12-9(11)5-8(7)3-4-10/h2,8,10H,3-6H2,1H3/b7-2+
InChIKeyYKAHIJVOBFAVKQ-FARCUNLSSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one

(5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one (PubChem CID 5367539) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one.

Molecular Properties

Compound Name(5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one
PubChem CID5367539
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one
SMILESC/C=C1\COC(=O)CC1CCO
InChIInChI=1S/C9H14O3/c1-2-7-6-12-9(11)5-8(7)3-4-10/h2,8,10H,3-6H2,1H3/b7-2+
InChIKeyYKAHIJVOBFAVKQ-FARCUNLSSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one
CID 162934563
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
2-(5-Ethylidene-2-oxooxan-4-yl)acetic acid
CID 69749229
(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966
2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid
CID 105435734
(3E)-3-ethylidene-4-methyloxan-2-one
CID 14112263
2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid
CID 18432785
5-(3,7-Dimethylocta-2,6-dienoxy)-5-oxopentanoic acid
CID 54307445
(E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid
CID 66804287
1,3,4,4a,5,6-Hexahydrocyclopenta[c]pyran-5-carboxylic acid
CID 67788651
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropanoic acid
CID 89693042

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
The IUPAC name of (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one (CID 5367539) is (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one.
What is the SMILES notation for (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
The canonical SMILES for (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one is C/C=C1\COC(=O)CC1CCO.
What is the InChIKey of (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
The InChIKey is YKAHIJVOBFAVKQ-FARCUNLSSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-7-6-12-9(11)5-8(7)3-4-10/h2,8,10H,3-6H2,1H3/b7-2+.
What are the key properties of (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one?
(5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethylidene-4-(2-hydroxyethyl)oxan-2-one is sourced from PubChem (CID 5367539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).