4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid

C14H22O3 — CID 134893070

IUPAC4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
SMILESCC1(C)CC2=C([C@H](O)CC2)[C@H]1CCCC(=O)O
InChIInChI=1S/C14H22O3/c1-14(2)8-9-6-7-11(15)13(9)10(14)4-3-5-12(16)17/h10-11,15H,3-8H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyMYAXOQODUYEHSB-GHMZBOCLSA-N
MW238.33 g/mol
LogP2.74
Rot. Bonds4

About 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid

4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid (PubChem CID 134893070) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
PubChem CID134893070
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
SMILESCC1(C)CC2=C([C@H](O)CC2)[C@H]1CCCC(=O)O
InChIInChI=1S/C14H22O3/c1-14(2)8-9-6-7-11(15)13(9)10(14)4-3-5-12(16)17/h10-11,15H,3-8H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyMYAXOQODUYEHSB-GHMZBOCLSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid with MolForge

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Related Compounds

Rehmapicrogenin
CID 15693863
(3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 132009975
Cucumin G
CID 10752179
Chondrosterin J
CID 74762982
Trefoliol C
CID 139591292
(3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
CID 170982222
4-[(1R,6S)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
CID 14736677
(2R,7aS)-2-hydroxy-3,5,5,7a-tetramethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
CID 24812678
tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate
CID 101213244
methyl 4-[(1R,5S)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-4-methylpentanoate
CID 101548413
3-Hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 15693864
4,4,6,6-Tetramethyl-1,2,3,5-tetrahydropentalene-2-carboxylic acid
CID 59043199

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid?
The IUPAC name of 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid (CID 134893070) is 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid?
The canonical SMILES for 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid is CC1(C)CC2=C([C@H](O)CC2)[C@H]1CCCC(=O)O.
What is the InChIKey of 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid?
The InChIKey is MYAXOQODUYEHSB-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H22O3/c1-14(2)8-9-6-7-11(15)13(9)10(14)4-3-5-12(16)17/h10-11,15H,3-8H2,1-2H3,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid?
4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid has a molecular weight of 238.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid is sourced from PubChem (CID 134893070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).