3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol

C14H26O2 — CID 175483621

IUPAC3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CC1CCC2CCCCC2C1
InChIInChI=1S/C14H26O2/c1-14(16,10-15)9-11-6-7-12-4-2-3-5-13(12)8-11/h11-13,15-16H,2-10H2,1H3
InChIKeyMVTSNBXQSXKKIH-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.73
Rot. Bonds3

About 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol

3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol (PubChem CID 175483621) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol
PubChem CID175483621
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CC1CCC2CCCCC2C1
InChIInChI=1S/C14H26O2/c1-14(16,10-15)9-11-6-7-12-4-2-3-5-13(12)8-11/h11-13,15-16H,2-10H2,1H3
InChIKeyMVTSNBXQSXKKIH-UHFFFAOYSA-N
XLogP2.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol with MolForge

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropan-2-ol
CID 19985530
3-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-dimethylpropan-1-ol
CID 102371732
1-[(3S)-3-bicyclo[4.2.0]octanyl]-2-methylpropan-2-amine
CID 167252807
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 90780974
(3-ethylcyclopentyl)cyclohexane
CID 142208206
cyclohexylcyclohexane;2,2-dimethylpropane-1,3-diol
CID 67866109
1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-methylpropan-2-amine
CID 171629280
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)ethanamine
CID 83906617
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
1-cyclohexyl-4-(2,2-difluoropropyl)cyclohexane
CID 138719626
(3-cyclohexylcyclopentyl)methanamine
CID 83636273
2-[(3R)-3-cyclopentylcyclohexyl]ethanol
CID 163418407

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol?
The IUPAC name of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol (CID 175483621) is 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol?
The canonical SMILES for 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol is CC(O)(CO)CC1CCC2CCCCC2C1.
What is the InChIKey of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol?
The InChIKey is MVTSNBXQSXKKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-14(16,10-15)9-11-6-7-12-4-2-3-5-13(12)8-11/h11-13,15-16H,2-10H2,1H3.
What are the key properties of 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol?
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol has a molecular weight of 226.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol is sourced from PubChem (CID 175483621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).