(19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one

C37H70O2 — CID 91399350

IUPAC(19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)/C(=C/CCCCCCCCCCCCCCC)CCO
InChIInChI=1S/C37H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)36(34-35-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,32,38H,3-16,18,20-31,33-35H2,1-2H3/b19-17?,36-32+
InChIKeyLVKSJMPOIUXJCY-OSAYXDEWSA-N
MW546.97 g/mol
LogP12.38
Rot. Bonds32

About (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one

(19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one (PubChem CID 91399350) has the molecular formula C37H70O2 and a molecular weight of 546.97 g/mol. Its IUPAC name is (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one.

Molecular Properties

Compound Name(19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one
PubChem CID91399350
Molecular FormulaC37H70O2
Molecular Weight546.97 g/mol
Exact Mass546.54
IUPAC Name(19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)/C(=C/CCCCCCCCCCCCCCC)CCO
InChIInChI=1S/C37H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)36(34-35-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,32,38H,3-16,18,20-31,33-35H2,1-2H3/b19-17?,36-32+
InChIKeyLVKSJMPOIUXJCY-OSAYXDEWSA-N
XLogP12.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
(Z)-octadec-9-enamide;propan-1-ol
CID 174914657
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(Z)-2-dodec-9-enoyltetradec-2-enal
CID 173023649
(E)-triacont-15-ene-8,23-dione
CID 11849500
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877

Frequently Asked Questions

What is the IUPAC name of (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one?
The IUPAC name of (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one (CID 91399350) is (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one.
What is the SMILES notation for (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one?
The canonical SMILES for (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one is CCCCCCCCC=CCCCCCCCC(=O)/C(=C/CCCCCCCCCCCCCCC)CCO.
What is the InChIKey of (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one?
The InChIKey is LVKSJMPOIUXJCY-OSAYXDEWSA-N. The full InChI is InChI=1S/C37H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)36(34-35-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,32,38H,3-16,18,20-31,33-35H2,1-2H3/b19-17?,36-32+.
What are the key properties of (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one?
(19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one has a molecular weight of 546.97 g/mol, XLogP of 12.38, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (19E)-19-(2-hydroxyethyl)pentatriaconta-9,19-dien-18-one is sourced from PubChem (CID 91399350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).