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

C13H22O4 — CID 175499528

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
SMILESCC(=O)O.O=C(O)C1CCC2CCCCC2C1
InChIInChI=1S/C11H18O2.C2H4O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-2(3)4/h8-10H,1-7H2,(H,12,13);1H3,(H,3,4)
InChIKeyBWRKJSULVPXXAS-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.77
Rot. Bonds1

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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid (PubChem CID 175499528) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
PubChem CID175499528
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
SMILESCC(=O)O.O=C(O)C1CCC2CCCCC2C1
InChIInChI=1S/C11H18O2.C2H4O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-2(3)4/h8-10H,1-7H2,(H,12,13);1H3,(H,3,4)
InChIKeyBWRKJSULVPXXAS-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 22445971
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
acetic acid;cyclohexylcyclohexane
CID 67293698
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
CID 114962133
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(3,5-dimethylcyclohexyl)ethane-1,2-dione
CID 90830830
2-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90735344
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(cyclohexyl)methanone
CID 114962205
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
CID 115780574
acetic acid;bicyclo[2.2.0]hexane;ethane
CID 123577284
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
2-cyclononylcyclohexane-1,4-dicarboxylic acid
CID 139878534

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid (CID 175499528) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid is CC(=O)O.O=C(O)C1CCC2CCCCC2C1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid?
The InChIKey is BWRKJSULVPXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.C2H4O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-2(3)4/h8-10H,1-7H2,(H,12,13);1H3,(H,3,4).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid has a molecular weight of 242.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid is sourced from PubChem (CID 175499528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).