tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene

C67H116O12 — CID 173429173

IUPACtris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene
SMILESC/C1=C/CCCCCCCC1.C1=CCCCCCCCC1.C1=CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1
InChIInChI=1S/3C12H20O4.C11H20.2C10H18/c3*13-10(14)12(11(15)16)8-6-4-2-1-3-5-7-9-12;1-11-9-7-5-3-2-4-6-8-10-11;2*1-2-4-6-8-10-9-7-5-3-1/h3*1-9H2,(H,13,14)(H,15,16);9H,2-8,10H2,1H3;2*1-2H,3-10H2/b;;;11-9-;;
InChIKeyDPSLCAIOXPLWQE-RGIRIQOISA-N
MW1113.65 g/mol
LogP19.42
Rot. Bonds6

About tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene

tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene (PubChem CID 173429173) has the molecular formula C67H116O12 and a molecular weight of 1113.65 g/mol. Its IUPAC name is tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene.

Molecular Properties

Compound Nametris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene
PubChem CID173429173
Molecular FormulaC67H116O12
Molecular Weight1113.65 g/mol
Exact Mass1112.85
IUPAC Nametris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene
SMILESC/C1=C/CCCCCCCC1.C1=CCCCCCCCC1.C1=CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1
InChIInChI=1S/3C12H20O4.C11H20.2C10H18/c3*13-10(14)12(11(15)16)8-6-4-2-1-3-5-7-9-12;1-11-9-7-5-3-2-4-6-8-10-11;2*1-2-4-6-8-10-9-7-5-3-1/h3*1-9H2,(H,13,14)(H,15,16);9H,2-8,10H2,1H3;2*1-2H,3-10H2/b;;;11-9-;;
InChIKeyDPSLCAIOXPLWQE-RGIRIQOISA-N
XLogP19.42
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.65
LogP ≤ 519.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 170661208
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cyclohexane-1,1-dicarboxylic acid
CID 70539849
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CID 145280126
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CID 175587551
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CID 134612672
(5E)-5-methylcyclodec-5-en-1-one
CID 91999236
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CID 90449229

Frequently Asked Questions

What is the IUPAC name of tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene?
The IUPAC name of tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene (CID 173429173) is tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene.
What is the SMILES notation for tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene?
The canonical SMILES for tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene is C/C1=C/CCCCCCCC1.C1=CCCCCCCCC1.C1=CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1.O=C(O)C1(C(=O)O)CCCCCCCCC1.
What is the InChIKey of tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene?
The InChIKey is DPSLCAIOXPLWQE-RGIRIQOISA-N. The full InChI is InChI=1S/3C12H20O4.C11H20.2C10H18/c3*13-10(14)12(11(15)16)8-6-4-2-1-3-5-7-9-12;1-11-9-7-5-3-2-4-6-8-10-11;2*1-2-4-6-8-10-9-7-5-3-1/h3*1-9H2,(H,13,14)(H,15,16);9H,2-8,10H2,1H3;2*1-2H,3-10H2/b;;;11-9-;;.
What are the key properties of tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene?
tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene has a molecular weight of 1113.65 g/mol, XLogP of 19.42, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene is sourced from PubChem (CID 173429173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).