[4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol

C16H26O4 — CID 70172027

IUPAC[4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
SMILESCC(C)CC1CCC2C(=C(OCO)C=CC2OCO)C1
InChIInChI=1S/C16H26O4/c1-11(2)7-12-3-4-13-14(8-12)16(20-10-18)6-5-15(13)19-9-17/h5-6,11-13,15,17-18H,3-4,7-10H2,1-2H3
InChIKeyNIHSAOMXUFPHOZ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.57
Rot. Bonds6

About [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol

[4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol (PubChem CID 70172027) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol.

Molecular Properties

Compound Name[4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
PubChem CID70172027
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
SMILESCC(C)CC1CCC2C(=C(OCO)C=CC2OCO)C1
InChIInChI=1S/C16H26O4/c1-11(2)7-12-3-4-13-14(8-12)16(20-10-18)6-5-15(13)19-9-17/h5-6,11-13,15,17-18H,3-4,7-10H2,1-2H3
InChIKeyNIHSAOMXUFPHOZ-UHFFFAOYSA-N
XLogP2.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
The IUPAC name of [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol (CID 70172027) is [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol.
What is the SMILES notation for [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
The canonical SMILES for [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol is CC(C)CC1CCC2C(=C(OCO)C=CC2OCO)C1.
What is the InChIKey of [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
The InChIKey is NIHSAOMXUFPHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)7-12-3-4-13-14(8-12)16(20-10-18)6-5-15(13)19-9-17/h5-6,11-13,15,17-18H,3-4,7-10H2,1-2H3.
What are the key properties of [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
[4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol has a molecular weight of 282.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethoxy)-6-(2-methylpropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol is sourced from PubChem (CID 70172027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).