1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid

C16H26O4 — CID 70366227

IUPAC1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C16H26O4/c1-2-12-6-10-16(11-7-12,14(19)20)15(13(17)18)8-4-3-5-9-15/h12H,2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyBYXWWGYOYZRSPO-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.69
Rot. Bonds4

About 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid

1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 70366227) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID70366227
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C16H26O4/c1-2-12-6-10-16(11-7-12,14(19)20)15(13(17)18)8-4-3-5-9-15/h12H,2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyBYXWWGYOYZRSPO-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
4-Methylhexahydrophthalic acid
CID 93719
IG 10
CID 68890
4'-Butyl-1,1'-bi(cyclohexyl)-4-carboxylic acid
CID 1712162
Trans-4'-ethyl-(1,1'-bicyclohexyl)-4-carboxylic acid
CID 11694375
(1,1'-Bicyclohexyl)-1-carboxylic acid
CID 108911
Cyclohexylsuccinic acid
CID 567920
Spiro(5.5)undecane-3-carboxylic acid
CID 140359
(1,1'-Bi(cyclohexane))-4-carboxylic acid
CID 3062287
(1r,4r)-4-Tert-butyl-1-methylcyclohexane-1-carboxylic acid
CID 826079
(trans,trans)-4'-Pentyl-(1,1'-bicyclohexyl)-4-carboxylic acid
CID 1712164
(+)-3-Pinanecarboxylic acid
CID 535109

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid (CID 70366227) is 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)(C2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is BYXWWGYOYZRSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-12-6-10-16(11-7-12,14(19)20)15(13(17)18)8-4-3-5-9-15/h12H,2-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid?
1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70366227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).