2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid

C16H26O3 — CID 162886949

IUPAC2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC1(C)CCCC2(C)C(CC(=O)O)C(CO)=CCC12
InChIInChI=1S/C16H26O3/c1-15(2)7-4-8-16(3)12(9-14(18)19)11(10-17)5-6-13(15)16/h5,12-13,17H,4,6-10H2,1-3H3,(H,18,19)
InChIKeyXEIZHYAQMSOIHJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.23
Rot. Bonds3

About 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid

2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid (PubChem CID 162886949) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
PubChem CID162886949
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC1(C)CCCC2(C)C(CC(=O)O)C(CO)=CCC12
InChIInChI=1S/C16H26O3/c1-15(2)7-4-8-16(3)12(9-14(18)19)11(10-17)5-6-13(15)16/h5,12-13,17H,4,6-10H2,1-3H3,(H,18,19)
InChIKeyXEIZHYAQMSOIHJ-UHFFFAOYSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.23
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

[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
[5,5,8a-trimethyl-1-(3-methylpenta-2,4-dienyl)-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 78385187
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
(1S,2S,5S,6R)-1-[[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 38354153
6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 118707328
(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
CID 139588628
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785
(1R,4aS,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 100958597
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid (CID 162886949) is 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid is CC1(C)CCCC2(C)C(CC(=O)O)C(CO)=CCC12.
What is the InChIKey of 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The InChIKey is XEIZHYAQMSOIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2)7-4-8-16(3)12(9-14(18)19)11(10-17)5-6-13(15)16/h5,12-13,17H,4,6-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid has a molecular weight of 266.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 162886949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).