6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid

C15H22O3 — CID 75113991

IUPAC6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC(C)C1CC=C(C(=O)O)C2CCC(CO)=CC21
InChIInChI=1S/C15H22O3/c1-9(2)11-5-6-13(15(17)18)12-4-3-10(8-16)7-14(11)12/h6-7,9,11-12,14,16H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyYHQBOWLIXXWZPY-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.62
Rot. Bonds3

About 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid

6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 75113991) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID75113991
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCC(C)C1CC=C(C(=O)O)C2CCC(CO)=CC21
InChIInChI=1S/C15H22O3/c1-9(2)11-5-6-13(15(17)18)12-4-3-10(8-16)7-14(11)12/h6-7,9,11-12,14,16H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyYHQBOWLIXXWZPY-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 25195166
(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid
CID 102361382
(1R,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
CID 96843146
(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
CID 10891721
1-methyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carboxylic acid
CID 148847183
(3-ethylcyclopenten-1-yl)methanol
CID 22134204
(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
CID 169444458
(1S,4aS,6R,7E,11Z,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,9,10,12a-octahydro-1H-benzo[10]annulene-7-carboxylic acid
CID 156581082
(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939
(2R)-2-[(1S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]propanoic acid
CID 139585780
(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid
CID 139583529
9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
CID 75110842

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 75113991) is 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid is CC(C)C1CC=C(C(=O)O)C2CCC(CO)=CC21.
What is the InChIKey of 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is YHQBOWLIXXWZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)11-5-6-13(15(17)18)12-4-3-10(8-16)7-14(11)12/h6-7,9,11-12,14,16H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 75113991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).