1,4-dimethylcyclohexane;terephthalic acid

C16H22O4 — CID 66647934

IUPAC1,4-dimethylcyclohexane;terephthalic acid
SMILESCC1CCC(C)CC1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C8H16/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-7-3-5-8(2)6-4-7/h1-4H,(H,9,10)(H,11,12);7-8H,3-6H2,1-2H3
InChIKeyMFTOTGTWLFEWMF-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.92
Rot. Bonds2

About 1,4-dimethylcyclohexane;terephthalic acid

1,4-dimethylcyclohexane;terephthalic acid (PubChem CID 66647934) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;terephthalic acid.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;terephthalic acid
PubChem CID66647934
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1,4-dimethylcyclohexane;terephthalic acid
SMILESCC1CCC(C)CC1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C8H16/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-7-3-5-8(2)6-4-7/h1-4H,(H,9,10)(H,11,12);7-8H,3-6H2,1-2H3
InChIKeyMFTOTGTWLFEWMF-UHFFFAOYSA-N
XLogP3.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methylcyclohexyl)benzoic acid
CID 56632428
benzoic acid;methylcyclopentane
CID 68907828
4-[(4-methylcyclohexyl)oxymethyl]benzoic acid
CID 43185253
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
4-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 28784299
ethene;terephthalic acid
CID 18755810
potassium;terephthalic acid;hydroxide
CID 157415014

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;terephthalic acid?
The IUPAC name of 1,4-dimethylcyclohexane;terephthalic acid (CID 66647934) is 1,4-dimethylcyclohexane;terephthalic acid.
What is the SMILES notation for 1,4-dimethylcyclohexane;terephthalic acid?
The canonical SMILES for 1,4-dimethylcyclohexane;terephthalic acid is CC1CCC(C)CC1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 1,4-dimethylcyclohexane;terephthalic acid?
The InChIKey is MFTOTGTWLFEWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C8H16/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-7-3-5-8(2)6-4-7/h1-4H,(H,9,10)(H,11,12);7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;terephthalic acid?
1,4-dimethylcyclohexane;terephthalic acid has a molecular weight of 278.35 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;terephthalic acid is sourced from PubChem (CID 66647934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).