(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione

C39H75O5P — CID 174155278

IUPAC(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OP)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C39H75O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44-45,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38,40,43H,3-16,18,20-35,45H2,1-2H3/b19-17-
InChIKeyBBGUIMVHDSBCBJ-ZPHPHTNESA-N
MW655.00 g/mol
LogP11.32
Rot. Bonds36

About (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione

(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione (PubChem CID 174155278) has the molecular formula C39H75O5P and a molecular weight of 655.00 g/mol. Its IUPAC name is (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione.

Molecular Properties

Compound Name(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
PubChem CID174155278
Molecular FormulaC39H75O5P
Molecular Weight655.00 g/mol
Exact Mass654.54
IUPAC Name(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OP)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C39H75O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44-45,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38,40,43H,3-16,18,20-35,45H2,1-2H3/b19-17-
InChIKeyBBGUIMVHDSBCBJ-ZPHPHTNESA-N
XLogP11.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.00
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione with MolForge

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Related Compounds

chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate
CID 173438757
[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
CID 174717619
[(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate
CID 87501631
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate
CID 91312885
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
CID 164829544
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122

Frequently Asked Questions

What is the IUPAC name of (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione?
The IUPAC name of (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione (CID 174155278) is (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione.
What is the SMILES notation for (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione?
The canonical SMILES for (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(OP)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione?
The InChIKey is BBGUIMVHDSBCBJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C39H75O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44-45,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38,40,43H,3-16,18,20-35,45H2,1-2H3/b19-17-.
What are the key properties of (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione?
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione has a molecular weight of 655.00 g/mol, XLogP of 11.32, 36 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione is sourced from PubChem (CID 174155278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).