4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid

C16H28O3 — CID 106930024

IUPAC4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(COCC2CC2)(C(=O)O)CC1
InChIInChI=1S/C16H28O3/c1-2-3-4-13-7-9-16(10-8-13,15(17)18)12-19-11-14-5-6-14/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyIOAQCAZMSYQUGK-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.86
Rot. Bonds8

About 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid

4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 106930024) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID106930024
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(COCC2CC2)(C(=O)O)CC1
InChIInChI=1S/C16H28O3/c1-2-3-4-13-7-9-16(10-8-13,15(17)18)12-19-11-14-5-6-14/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyIOAQCAZMSYQUGK-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402944
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
3-(cyclopropylmethoxymethyl)oxolane-3-carboxylic acid
CID 106930033
4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 79426310
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
4-butyl-1-(2-morpholin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79422456

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid (CID 106930024) is 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid is CCCCC1CCC(COCC2CC2)(C(=O)O)CC1.
What is the InChIKey of 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is IOAQCAZMSYQUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-4-13-7-9-16(10-8-13,15(17)18)12-19-11-14-5-6-14/h13-14H,2-12H2,1H3,(H,17,18).
What are the key properties of 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid?
4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106930024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).