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

C18H30O4 — CID 70293483

IUPAC[6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
SMILESCCCCCCC1CCC2C(=C(OCO)C=CC2OCO)C1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-14-7-8-15-16(11-14)18(22-13-20)10-9-17(15)21-12-19/h9-10,14-15,17,19-20H,2-8,11-13H2,1H3
InChIKeyGRLAMLIDALPILF-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.50
Rot. Bonds9

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

[6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol (PubChem CID 70293483) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol.

Molecular Properties

Compound Name[6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
PubChem CID70293483
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol
SMILESCCCCCCC1CCC2C(=C(OCO)C=CC2OCO)C1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-14-7-8-15-16(11-14)18(22-13-20)10-9-17(15)21-12-19/h9-10,14-15,17,19-20H,2-8,11-13H2,1H3
InChIKeyGRLAMLIDALPILF-UHFFFAOYSA-N
XLogP3.50
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
The IUPAC name of [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol (CID 70293483) is [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol.
What is the SMILES notation for [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
The canonical SMILES for [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol is CCCCCCC1CCC2C(=C(OCO)C=CC2OCO)C1.
What is the InChIKey of [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
The InChIKey is GRLAMLIDALPILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-14-7-8-15-16(11-14)18(22-13-20)10-9-17(15)21-12-19/h9-10,14-15,17,19-20H,2-8,11-13H2,1H3.
What are the key properties of [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol?
[6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol has a molecular weight of 310.43 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hexyl-4-(hydroxymethoxy)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]oxymethanol is sourced from PubChem (CID 70293483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).