2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid

C13H22O3 — CID 123398085

IUPAC2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid
SMILESCOC1CCC2CCCC(CC(=O)O)C2C1
InChIInChI=1S/C13H22O3/c1-16-11-6-5-9-3-2-4-10(7-13(14)15)12(9)8-11/h9-12H,2-8H2,1H3,(H,14,15)
InChIKeyCEWOEFQZSZCRAC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.69
Rot. Bonds3

About 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid

2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid (PubChem CID 123398085) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid
PubChem CID123398085
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid
SMILESCOC1CCC2CCCC(CC(=O)O)C2C1
InChIInChI=1S/C13H22O3/c1-16-11-6-5-9-3-2-4-10(7-13(14)15)12(9)8-11/h9-12H,2-8H2,1H3,(H,14,15)
InChIKeyCEWOEFQZSZCRAC-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
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2-[(1R,3S)-3-methoxycyclopentyl]acetamide
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1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
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(3-methoxycyclohexyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
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2-[(1S,2R)-2-hydroxycyclopentyl]acetic acid
CID 22800145
2-[(2-amino-2-oxoethyl)-(3-methoxycyclohexyl)amino]acetic acid
CID 107440104
ethyl 2-[(1R,3R)-3-methoxycyclohexyl]acetate
CID 98041349
1-(3-methoxycyclohexyl)cyclobutane-1-carboxylic acid
CID 79425629
2-[(3R,4S)-3-cyclopropylpiperidin-4-yl]acetic acid
CID 155822118
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid?
The IUPAC name of 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid (CID 123398085) is 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid is COC1CCC2CCCC(CC(=O)O)C2C1.
What is the InChIKey of 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid?
The InChIKey is CEWOEFQZSZCRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-16-11-6-5-9-3-2-4-10(7-13(14)15)12(9)8-11/h9-12H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid?
2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid has a molecular weight of 226.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid is sourced from PubChem (CID 123398085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).