(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid

C32H56O7 — CID 168838944

IUPAC(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(=O)CCC(COC(=O)CCCCCCCCCCC)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C32H56O7/c1-3-5-7-9-11-13-15-17-19-21-28(33)23-24-29(39-32(37)26-25-30(34)35)27-38-31(36)22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24,27H2,1-2H3,(H,34,35)/b26-25+
InChIKeyGFLLREHMNWYPOB-OCEACIFDSA-N
MW552.79 g/mol
LogP8.27
Rot. Bonds28

About (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid

(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 168838944) has the molecular formula C32H56O7 and a molecular weight of 552.79 g/mol. Its IUPAC name is (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid
PubChem CID168838944
Molecular FormulaC32H56O7
Molecular Weight552.79 g/mol
Exact Mass552.40
IUPAC Name(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(=O)CCC(COC(=O)CCCCCCCCCCC)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C32H56O7/c1-3-5-7-9-11-13-15-17-19-21-28(33)23-24-29(39-32(37)26-25-30(34)35)27-38-31(36)22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24,27H2,1-2H3,(H,34,35)/b26-25+
InChIKeyGFLLREHMNWYPOB-OCEACIFDSA-N
XLogP8.27
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 71464932
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CID 54294336
(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate
CID 162976184
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate
CID 172801868
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate
CID 153438712
[(2R)-2-decanoyloxy-3-octadecanoyloxypropyl] henicosanoate
CID 131772227
[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816121

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid (CID 168838944) is (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid is CCCCCCCCCCCC(=O)CCC(COC(=O)CCCCCCCCCCC)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is GFLLREHMNWYPOB-OCEACIFDSA-N. The full InChI is InChI=1S/C32H56O7/c1-3-5-7-9-11-13-15-17-19-21-28(33)23-24-29(39-32(37)26-25-30(34)35)27-38-31(36)22-20-18-16-14-12-10-8-6-4-2/h25-26,29H,3-24,27H2,1-2H3,(H,34,35)/b26-25+.
What are the key properties of (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 552.79 g/mol, XLogP of 8.27, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-dodecanoyloxy-5-oxohexadecan-2-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 168838944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).