(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate

C37H73O4P — CID 173035559

IUPAC(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(P)C(CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73O4P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40-37(42)35(34-38)41-36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35,37-38H,3-16,19-34,42H2,1-2H3
InChIKeyNSWYCSSEKURNTL-UHFFFAOYSA-N
MW612.96 g/mol
LogP11.63
Rot. Bonds34

About (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate

(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate (PubChem CID 173035559) has the molecular formula C37H73O4P and a molecular weight of 612.96 g/mol. Its IUPAC name is (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate.

Molecular Properties

Compound Name(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate
PubChem CID173035559
Molecular FormulaC37H73O4P
Molecular Weight612.96 g/mol
Exact Mass612.52
IUPAC Name(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCCOC(P)C(CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H73O4P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40-37(42)35(34-38)41-36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35,37-38H,3-16,19-34,42H2,1-2H3
InChIKeyNSWYCSSEKURNTL-UHFFFAOYSA-N
XLogP11.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.96
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
CID 90974122
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
CID 173349308
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[1,4-bis(methylamino)-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-nonadec-10-enoate
CID 176591813
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
CID 164506711
(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 164508464
(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate?
The IUPAC name of (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate (CID 173035559) is (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate.
What is the SMILES notation for (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate?
The canonical SMILES for (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate is CCCCCCCCC=CCCCCCCCCOC(P)C(CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate?
The InChIKey is NSWYCSSEKURNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73O4P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40-37(42)35(34-38)41-36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35,37-38H,3-16,19-34,42H2,1-2H3.
What are the key properties of (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate?
(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate has a molecular weight of 612.96 g/mol, XLogP of 11.63, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate is sourced from PubChem (CID 173035559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).