(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate

C38H68O6 — CID 90974122

IUPAC(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC(CO)C(OC(=O)CCCCCCCC=CCCCCCC)C(=O)CC
InChIInChI=1S/C38H68O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(41)43-35(33-39)38(34(40)6-3)44-37(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h15-18,35,38-39H,4-14,19-33H2,1-3H3
InChIKeyFFTXBLVJUQMJMT-UHFFFAOYSA-N
MW620.96 g/mol
LogP10.30
Rot. Bonds32

About (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate

(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate (PubChem CID 90974122) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate.

Molecular Properties

Compound Name(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
PubChem CID90974122
Molecular FormulaC38H68O6
Molecular Weight620.96 g/mol
Exact Mass620.50
IUPAC Name(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC(CO)C(OC(=O)CCCCCCCC=CCCCCCC)C(=O)CC
InChIInChI=1S/C38H68O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(41)43-35(33-39)38(34(40)6-3)44-37(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h15-18,35,38-39H,4-14,19-33H2,1-3H3
InChIKeyFFTXBLVJUQMJMT-UHFFFAOYSA-N
XLogP10.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate
CID 173035559
[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
CID 142692878
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
[(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
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
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
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140

Frequently Asked Questions

What is the IUPAC name of (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate?
The IUPAC name of (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate (CID 90974122) is (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate.
What is the SMILES notation for (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate?
The canonical SMILES for (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OC(CO)C(OC(=O)CCCCCCCC=CCCCCCC)C(=O)CC.
What is the InChIKey of (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate?
The InChIKey is FFTXBLVJUQMJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(41)43-35(33-39)38(34(40)6-3)44-37(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h15-18,35,38-39H,4-14,19-33H2,1-3H3.
What are the key properties of (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate?
(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate has a molecular weight of 620.96 g/mol, XLogP of 10.30, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate is sourced from PubChem (CID 90974122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).