(E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid

C30H52O8 — CID 56969221

IUPAC(E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H52O8/c1-8-9-10-13-16-19-23(31)20-17-14-11-12-15-18-21-24(26(33)34)30(36,27(35)38-29(5,6)7)22-25(32)37-28(2,3)4/h18,21,24,36H,8-17,19-20,22H2,1-7H3,(H,33,34)/b21-18+/t24-,30+/m1/s1
InChIKeyNRSBVROMCPCDCM-DSEVAAMYSA-N
MW540.74 g/mol
LogP6.32
Rot. Bonds19

About (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid

(E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid (PubChem CID 56969221) has the molecular formula C30H52O8 and a molecular weight of 540.74 g/mol. Its IUPAC name is (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid
PubChem CID56969221
Molecular FormulaC30H52O8
Molecular Weight540.74 g/mol
Exact Mass540.37
IUPAC Name(E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H52O8/c1-8-9-10-13-16-19-23(31)20-17-14-11-12-15-18-21-24(26(33)34)30(36,27(35)38-29(5,6)7)22-25(32)37-28(2,3)4/h18,21,24,36H,8-17,19-20,22H2,1-7H3,(H,33,34)/b21-18+/t24-,30+/m1/s1
InChIKeyNRSBVROMCPCDCM-DSEVAAMYSA-N
XLogP6.32
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid?
The IUPAC name of (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid (CID 56969221) is (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid.
What is the SMILES notation for (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid?
The canonical SMILES for (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid?
The InChIKey is NRSBVROMCPCDCM-DSEVAAMYSA-N. The full InChI is InChI=1S/C30H52O8/c1-8-9-10-13-16-19-23(31)20-17-14-11-12-15-18-21-24(26(33)34)30(36,27(35)38-29(5,6)7)22-25(32)37-28(2,3)4/h18,21,24,36H,8-17,19-20,22H2,1-7H3,(H,33,34)/b21-18+/t24-,30+/m1/s1.
What are the key properties of (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid?
(E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid has a molecular weight of 540.74 g/mol, XLogP of 6.32, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2S)-2-hydroxy-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-11-oxooctadec-3-enoic acid is sourced from PubChem (CID 56969221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).