8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid

C14H22O4 — CID 12859727

IUPAC8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
SMILESCCOC(=O)C12CCCCC1(C(=O)O)CCCC2
InChIInChI=1S/C14H22O4/c1-2-18-12(17)14-9-5-3-7-13(14,11(15)16)8-4-6-10-14/h2-10H2,1H3,(H,15,16)
InChIKeyLWGJHPAFFUQRHM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds3

About 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid

8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid (PubChem CID 12859727) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
PubChem CID12859727
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
SMILESCCOC(=O)C12CCCCC1(C(=O)O)CCCC2
InChIInChI=1S/C14H22O4/c1-2-18-12(17)14-9-5-3-7-13(14,11(15)16)8-4-6-10-14/h2-10H2,1H3,(H,15,16)
InChIKeyLWGJHPAFFUQRHM-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 1-fluorocyclopentane-1-carboxylate
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1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid
CID 70366227
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
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CID 154629380
CID 154629380
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
2-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70318917
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 1-methylsulfonylcyclopentane-1-carboxylate
CID 99996897
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl 1-ethylsulfonylcyclopentane-1-carboxylate
CID 99996901

Frequently Asked Questions

What is the IUPAC name of 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid?
The IUPAC name of 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid (CID 12859727) is 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid.
What is the SMILES notation for 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid?
The canonical SMILES for 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid is CCOC(=O)C12CCCCC1(C(=O)O)CCCC2.
What is the InChIKey of 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid?
The InChIKey is LWGJHPAFFUQRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-18-12(17)14-9-5-3-7-13(14,11(15)16)8-4-6-10-14/h2-10H2,1H3,(H,15,16).
What are the key properties of 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid?
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid is sourced from PubChem (CID 12859727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).