[(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate

C24H42O5 — CID 10525642

IUPAC[(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate
SMILESCCCCCCCC/C=C1/C[C@@H]([C@H](CO)OC(=O)CCCCCCCC)OC1=O
InChIInChI=1S/C24H42O5/c1-3-5-7-9-11-12-14-16-20-18-21(29-24(20)27)22(19-25)28-23(26)17-15-13-10-8-6-4-2/h16,21-22,25H,3-15,17-19H2,1-2H3/b20-16-/t21-,22-/m0/s1
InChIKeyWAXUSWRZNQYUAJ-BURFVFRZSA-N
MW410.60 g/mol
LogP5.63
Rot. Bonds17

About [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate

[(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate (PubChem CID 10525642) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate
PubChem CID10525642
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name[(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate
SMILESCCCCCCCC/C=C1/C[C@@H]([C@H](CO)OC(=O)CCCCCCCC)OC1=O
InChIInChI=1S/C24H42O5/c1-3-5-7-9-11-12-14-16-20-18-21(29-24(20)27)22(19-25)28-23(26)17-15-13-10-8-6-4-2/h16,21-22,25H,3-15,17-19H2,1-2H3/b20-16-/t21-,22-/m0/s1
InChIKeyWAXUSWRZNQYUAJ-BURFVFRZSA-N
XLogP5.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-hydroxy-1-[(2R)-5-oxooxolan-2-yl]ethyl] tetradecanoate
CID 10522262
(3Z,5R)-3-decylidene-5-methyloxolan-2-one
CID 124636115
[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54230123
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
acetaldehyde;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 87499544
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;2-methyloxirane
CID 22880258
(3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one
CID 67605197
[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 118358919
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
CID 70430892
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethenone
CID 87874939
3-octylideneoxolane-2,5-dione
CID 90776314

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate?
The IUPAC name of [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate (CID 10525642) is [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate is CCCCCCCC/C=C1/C[C@@H]([C@H](CO)OC(=O)CCCCCCCC)OC1=O.
What is the InChIKey of [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate?
The InChIKey is WAXUSWRZNQYUAJ-BURFVFRZSA-N. The full InChI is InChI=1S/C24H42O5/c1-3-5-7-9-11-12-14-16-20-18-21(29-24(20)27)22(19-25)28-23(26)17-15-13-10-8-6-4-2/h16,21-22,25H,3-15,17-19H2,1-2H3/b20-16-/t21-,22-/m0/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate?
[(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate has a molecular weight of 410.60 g/mol, XLogP of 5.63, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate is sourced from PubChem (CID 10525642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).