(E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid

C32H56O6 — CID 87977287

IUPAC(E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid
SMILESC=CC(C(=O)O)/C(=C\C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H56O6/c1-4-7-9-11-13-15-17-19-21-23-25-37-30(33)27-29(28(6-3)31(34)35)32(36)38-26-24-22-20-18-16-14-12-10-8-5-2/h6,27-28H,3-5,7-26H2,1-2H3,(H,34,35)/b29-27+
InChIKeyLJVHODOQDZTLBJ-ORIPQNMZSA-N
MW536.79 g/mol
LogP8.73
Rot. Bonds27

About (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid

(E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid (PubChem CID 87977287) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid
PubChem CID87977287
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name(E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid
SMILESC=CC(C(=O)O)/C(=C\C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H56O6/c1-4-7-9-11-13-15-17-19-21-23-25-37-30(33)27-29(28(6-3)31(34)35)32(36)38-26-24-22-20-18-16-14-12-10-8-5-2/h6,27-28H,3-5,7-26H2,1-2H3,(H,34,35)/b29-27+
InChIKeyLJVHODOQDZTLBJ-ORIPQNMZSA-N
XLogP8.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxycarbonylbut-3-enoic acid
CID 150960339
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
diheptyl but-2-enedioate;ethene
CID 173308008
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid?
The IUPAC name of (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid (CID 87977287) is (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid.
What is the SMILES notation for (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid?
The canonical SMILES for (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid is C=CC(C(=O)O)/C(=C\C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid?
The InChIKey is LJVHODOQDZTLBJ-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H56O6/c1-4-7-9-11-13-15-17-19-21-23-25-37-30(33)27-29(28(6-3)31(34)35)32(36)38-26-24-22-20-18-16-14-12-10-8-5-2/h6,27-28H,3-5,7-26H2,1-2H3,(H,34,35)/b29-27+.
What are the key properties of (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid?
(E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid has a molecular weight of 536.79 g/mol, XLogP of 8.73, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid is sourced from PubChem (CID 87977287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).