cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride

C34H63ClO8 — CID 163799421

IUPACcyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.Cl.O=C(O)C1CCCCC1
InChIInChI=1S/C27H50O6.C7H12O2.ClH/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;8-7(9)6-4-2-1-3-5-6;/h24H,4-23H2,1-3H3;6H,1-5H2,(H,8,9);1H
InChIKeyNDRUJTIWKAMZTM-UHFFFAOYSA-N
MW635.32 g/mol
LogP9.14
Rot. Bonds24

About cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride

cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride (PubChem CID 163799421) has the molecular formula C34H63ClO8 and a molecular weight of 635.32 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride
PubChem CID163799421
Molecular FormulaC34H63ClO8
Molecular Weight635.32 g/mol
Exact Mass634.42
IUPAC Namecyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.Cl.O=C(O)C1CCCCC1
InChIInChI=1S/C27H50O6.C7H12O2.ClH/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;8-7(9)6-4-2-1-3-5-6;/h24H,4-23H2,1-3H3;6H,1-5H2,(H,8,9);1H
InChIKeyNDRUJTIWKAMZTM-UHFFFAOYSA-N
XLogP9.14
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.32
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride?
The IUPAC name of cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride (CID 163799421) is cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride.
What is the SMILES notation for cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride?
The canonical SMILES for cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.Cl.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride?
The InChIKey is NDRUJTIWKAMZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6.C7H12O2.ClH/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;8-7(9)6-4-2-1-3-5-6;/h24H,4-23H2,1-3H3;6H,1-5H2,(H,8,9);1H.
What are the key properties of cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride?
cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride has a molecular weight of 635.32 g/mol, XLogP of 9.14, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride is sourced from PubChem (CID 163799421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).