(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate

C60H118O8 — CID 158185605

IUPAC(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCC.CCCCCCC(O)CCCCCCCCCCC(=O)OCCC
InChIInChI=1S/C39H76O5.C21H42O3/c1-4-7-9-23-29-36(40)30-24-19-15-11-13-18-22-28-34-39(42)44-37(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-38(41)43-35-6-3;1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h36-37,40H,4-35H2,1-3H3;20,22H,3-19H2,1-2H3
InChIKeyFZCILDCTUVXQAZ-UHFFFAOYSA-N
MW967.60 g/mol
LogP18.13
Rot. Bonds53

About (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate

(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate (PubChem CID 158185605) has the molecular formula C60H118O8 and a molecular weight of 967.60 g/mol. Its IUPAC name is (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
PubChem CID158185605
Molecular FormulaC60H118O8
Molecular Weight967.60 g/mol
Exact Mass966.88
IUPAC Name(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCC.CCCCCCC(O)CCCCCCCCCCC(=O)OCCC
InChIInChI=1S/C39H76O5.C21H42O3/c1-4-7-9-23-29-36(40)30-24-19-15-11-13-18-22-28-34-39(42)44-37(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-38(41)43-35-6-3;1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h36-37,40H,4-35H2,1-3H3;20,22H,3-19H2,1-2H3
InChIKeyFZCILDCTUVXQAZ-UHFFFAOYSA-N
XLogP18.13
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.60
LogP ≤ 518.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate
CID 158377964
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118

Frequently Asked Questions

What is the IUPAC name of (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate?
The IUPAC name of (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate (CID 158185605) is (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate.
What is the SMILES notation for (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate?
The canonical SMILES for (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCC.CCCCCCC(O)CCCCCCCCCCC(=O)OCCC.
What is the InChIKey of (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate?
The InChIKey is FZCILDCTUVXQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O5.C21H42O3/c1-4-7-9-23-29-36(40)30-24-19-15-11-13-18-22-28-34-39(42)44-37(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-38(41)43-35-6-3;1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h36-37,40H,4-35H2,1-3H3;20,22H,3-19H2,1-2H3.
What are the key properties of (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate?
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate has a molecular weight of 967.60 g/mol, XLogP of 18.13, 53 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 158185605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).