4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol

C20H38O2 — CID 129022515

IUPAC4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol
SMILESCC1(C)CCCC2(C)C1CCC(C)(CCCCO)C2CCO
InChIInChI=1S/C20H38O2/c1-18(2)10-7-12-20(4)16(18)8-13-19(3,11-5-6-14-21)17(20)9-15-22/h16-17,21-22H,5-15H2,1-4H3
InChIKeyIITPYGLVAABAHI-UHFFFAOYSA-N
MW310.52 g/mol
LogP4.78
Rot. Bonds6

About 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol

4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol (PubChem CID 129022515) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol
PubChem CID129022515
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol
SMILESCC1(C)CCCC2(C)C1CCC(C)(CCCCO)C2CCO
InChIInChI=1S/C20H38O2/c1-18(2)10-7-12-20(4)16(18)8-13-19(3,11-5-6-14-21)17(20)9-15-22/h16-17,21-22H,5-15H2,1-4H3
InChIKeyIITPYGLVAABAHI-UHFFFAOYSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol
CID 129213657
(2R,3S,4R,4aS,8aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
CID 10869375
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 4675091
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[[(2S)-3-methyl-2,5-dihydrofuran-2-yl]methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 101225091

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol?
The IUPAC name of 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol (CID 129022515) is 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol.
What is the SMILES notation for 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol?
The canonical SMILES for 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol is CC1(C)CCCC2(C)C1CCC(C)(CCCCO)C2CCO.
What is the InChIKey of 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol?
The InChIKey is IITPYGLVAABAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-18(2)10-7-12-20(4)16(18)8-13-19(3,11-5-6-14-21)17(20)9-15-22/h16-17,21-22H,5-15H2,1-4H3.
What are the key properties of 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol?
4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol has a molecular weight of 310.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol is sourced from PubChem (CID 129022515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).