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

C14H22O4 — CID 163840432

IUPAC6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESCCOC(=O)C1CCC2CC(C(=O)O)CCC2C1
InChIInChI=1S/C14H22O4/c1-2-18-14(17)12-6-4-9-7-11(13(15)16)5-3-10(9)8-12/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyOLNCOADWSORYRK-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds3

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

6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (PubChem CID 163840432) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
PubChem CID163840432
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESCCOC(=O)C1CCC2CC(C(=O)O)CCC2C1
InChIInChI=1S/C14H22O4/c1-2-18-14(17)12-6-4-9-7-11(13(15)16)5-3-10(9)8-12/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyOLNCOADWSORYRK-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Decahydro-2-naphthalenecarboxylic acid
CID 656885
Decahydronaphthalene-1-carboxylic acid
CID 14593208
Decahydro-1,4-naphthalenedicarboxylic Acid
CID 18691683
Methyl 8,9-bis(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 279055
(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14-oxo-15-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 24862105
3-(2-Ethoxy-2-oxoethyl)cyclopentanecarboxylicacid
CID 18783826
(Trans,trans)-4'-(methoxycarbonyl)-(1,1'-bi(cyclohexane))-4-carboxylic acid
CID 24990066
(1S,5R,9S,13S)-5,9,13-trimethyl-14-oxo-15-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 44567614
(2S,4aS,4bR,8R,8aS,10aS)-8-ethoxycarbonyl-2,4b,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-dicarboxylic acid
CID 70682533
(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163022726
2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid
CID 163192504
Dimethyl decahydronaphthalene-2,6-dicarboxylate
CID 11357248

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (CID 163840432) is 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is CCOC(=O)C1CCC2CC(C(=O)O)CCC2C1.
What is the InChIKey of 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The InChIKey is OLNCOADWSORYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-18-14(17)12-6-4-9-7-11(13(15)16)5-3-10(9)8-12/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 163840432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).