8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid

C19H32O4 — CID 87894415

IUPAC8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid
SMILESCC/C=C\C[C@H](O)/C=C/[C@H]1O[C@H]1CCCCCCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-7-11-16(20)13-14-18-17(23-18)12-9-6-5-8-10-15(2)19(21)22/h4,7,13-18,20H,3,5-6,8-12H2,1-2H3,(H,21,22)/b7-4-,14-13+/t15?,16-,17-,18+/m0/s1
InChIKeyBBFWXYNQFMQVIF-SYBVAVFFSA-N
MW324.46 g/mol
LogP4.09
Rot. Bonds13

About 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid

8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid (PubChem CID 87894415) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid.

Molecular Properties

Compound Name8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid
PubChem CID87894415
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid
SMILESCC/C=C\C[C@H](O)/C=C/[C@H]1O[C@H]1CCCCCCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-7-11-16(20)13-14-18-17(23-18)12-9-6-5-8-10-15(2)19(21)22/h4,7,13-18,20H,3,5-6,8-12H2,1-2H3,(H,21,22)/b7-4-,14-13+/t15?,16-,17-,18+/m0/s1
InChIKeyBBFWXYNQFMQVIF-SYBVAVFFSA-N
XLogP4.09
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid
CID 91166100
(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid
CID 156679704
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
CID 11954058
3-[3-[(1E,3E,5Z,8Z,10E,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic acid
CID 88928257
2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid
CID 156679544
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 5353666
9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CID 71375047
(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 23639334
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
(10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-11,13,15,19-tetraenoic acid
CID 135226178

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid?
The IUPAC name of 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid (CID 87894415) is 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid.
What is the SMILES notation for 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid?
The canonical SMILES for 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid is CC/C=C\C[C@H](O)/C=C/[C@H]1O[C@H]1CCCCCCC(C)C(=O)O.
What is the InChIKey of 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid?
The InChIKey is BBFWXYNQFMQVIF-SYBVAVFFSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-7-11-16(20)13-14-18-17(23-18)12-9-6-5-8-10-15(2)19(21)22/h4,7,13-18,20H,3,5-6,8-12H2,1-2H3,(H,21,22)/b7-4-,14-13+/t15?,16-,17-,18+/m0/s1.
What are the key properties of 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid?
8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid is sourced from PubChem (CID 87894415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).