2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene

C31H34O6 — CID 174280624

IUPAC2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
SMILESCC(C)(CO)CO.O=C(O)c1ccccc1C(=O)O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H6O4.C5H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3-6)4-7/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyIOMZWYMLLYPLBC-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.95
Rot. Bonds4

About 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene

2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene (PubChem CID 174280624) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
PubChem CID174280624
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
SMILESCC(C)(CO)CO.O=C(O)c1ccccc1C(=O)O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H6O4.C5H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3-6)4-7/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyIOMZWYMLLYPLBC-UHFFFAOYSA-N
XLogP5.95
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174884926
CID 174884926
1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid
CID 174556385
2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
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2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene (CID 174280624) is 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene is CC(C)(CO)CO.O=C(O)c1ccccc1C(=O)O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene?
The InChIKey is IOMZWYMLLYPLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C8H6O4.C5H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3-6)4-7/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene?
2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene has a molecular weight of 502.61 g/mol, XLogP of 5.95, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174280624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).