(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one

C14H22O3 — CID 101053591

IUPAC(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
SMILESCCCCC/C=C/CC[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14(16)17-13/h6-7,10-13,15H,2-5,8-9H2,1H3/b7-6+/t12-,13-/m0/s1
InChIKeyZEGMTNGNQUOVQU-XKZLPGLHSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds8

About (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one

(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one (PubChem CID 101053591) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
PubChem CID101053591
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
SMILESCCCCC/C=C/CC[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14(16)17-13/h6-7,10-13,15H,2-5,8-9H2,1H3/b7-6+/t12-,13-/m0/s1
InChIKeyZEGMTNGNQUOVQU-XKZLPGLHSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
CID 11103701
(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one
CID 56595375
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
CID 101414834
(3S,4S)-3-hexyl-4-(2-hydroxytridec-5-enyl)oxetan-2-one
CID 173122595
2-hydroxydocos-5-enoic acid
CID 139910462
2-(diethoxymethyl)-2H-furan-5-one
CID 10559449
5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one
CID 70405925
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one (CID 101053591) is (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one is CCCCC/C=C/CC[C@H](O)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one?
The InChIKey is ZEGMTNGNQUOVQU-XKZLPGLHSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14(16)17-13/h6-7,10-13,15H,2-5,8-9H2,1H3/b7-6+/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one?
(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one has a molecular weight of 238.33 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one is sourced from PubChem (CID 101053591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).