3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid

C12H22O3 — CID 122235724

IUPAC3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid
SMILESCC(C)(C)CCCC1(O)CC(C(=O)O)C1
InChIInChI=1S/C12H22O3/c1-11(2,3)5-4-6-12(15)7-9(8-12)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyDCXMHZYKBDZSBW-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.43
Rot. Bonds4

About 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid

3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid (PubChem CID 122235724) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid
PubChem CID122235724
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid
SMILESCC(C)(C)CCCC1(O)CC(C(=O)O)C1
InChIInChI=1S/C12H22O3/c1-11(2,3)5-4-6-12(15)7-9(8-12)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyDCXMHZYKBDZSBW-UHFFFAOYSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid (CID 122235724) is 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid is CC(C)(C)CCCC1(O)CC(C(=O)O)C1.
What is the InChIKey of 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid?
The InChIKey is DCXMHZYKBDZSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)5-4-6-12(15)7-9(8-12)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid?
3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 214.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 122235724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).