(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate

C39H70O5 — CID 54491099

IUPAC(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(O)CO
InChIInChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(37(42)35-40)44-38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,39-40,42H,3-10,12,14-16,21-35H2,1-2H3
InChIKeyXVUBDIVWLDPZEX-UHFFFAOYSA-N
MW618.98 g/mol
LogP10.67
Rot. Bonds33

About (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate

(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate (PubChem CID 54491099) has the molecular formula C39H70O5 and a molecular weight of 618.98 g/mol. Its IUPAC name is (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate.

Molecular Properties

Compound Name(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
PubChem CID54491099
Molecular FormulaC39H70O5
Molecular Weight618.98 g/mol
Exact Mass618.52
IUPAC Name(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(O)CO
InChIInChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(37(42)35-40)44-38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,39-40,42H,3-10,12,14-16,21-35H2,1-2H3
InChIKeyXVUBDIVWLDPZEX-UHFFFAOYSA-N
XLogP10.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
CID 142692878
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate
CID 174743172
1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate
CID 173067282
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate
CID 87377458
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
CID 90974122
[1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138227086

Frequently Asked Questions

What is the IUPAC name of (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate?
The IUPAC name of (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate (CID 54491099) is (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate.
What is the SMILES notation for (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate?
The canonical SMILES for (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate is CCCCCC=CCC=CCCCCCCCC(=O)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(O)CO.
What is the InChIKey of (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate?
The InChIKey is XVUBDIVWLDPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(37(42)35-40)44-38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,39-40,42H,3-10,12,14-16,21-35H2,1-2H3.
What are the key properties of (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate?
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate has a molecular weight of 618.98 g/mol, XLogP of 10.67, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate is sourced from PubChem (CID 54491099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).