(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid

C15H22O2 — CID 38351673

IUPAC(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCC1=C2CCC(C(=O)O)=C[C@H]2[C@@H](C(C)C)CC1
InChIInChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12,14H,4-7H2,1-3H3,(H,16,17)/t12-,14+/m1/s1
InChIKeyDXZHOOZGLCRBGL-OCCSQVGLSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds2

About (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid

(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (PubChem CID 38351673) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
PubChem CID38351673
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
SMILESCC1=C2CCC(C(=O)O)=C[C@H]2[C@@H](C(C)C)CC1
InChIInChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12,14H,4-7H2,1-3H3,(H,16,17)/t12-,14+/m1/s1
InChIKeyDXZHOOZGLCRBGL-OCCSQVGLSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162860675
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid
CID 87733258
5-methyl-2-methylidene-8-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-1-ol
CID 101417497
3-methylcyclopentene-1-carboxylic acid
CID 12779737
3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 163050318
(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene
CID 162877065
4-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91174535
(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939
(3S)-3-ethylcyclohexene-1-carboxylic acid
CID 159993912
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
cyclopentene-1,3-dicarboxylic acid
CID 10866576

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (CID 38351673) is (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid is CC1=C2CCC(C(=O)O)=C[C@H]2[C@@H](C(C)C)CC1.
What is the InChIKey of (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is DXZHOOZGLCRBGL-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12,14H,4-7H2,1-3H3,(H,16,17)/t12-,14+/m1/s1.
What are the key properties of (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid?
(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 38351673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).