1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol

C16H28O3 — CID 145316820

IUPAC1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol
SMILESC=C1CCC2C(CO)C(O)CCC2(C)C1CCOC
InChIInChI=1S/C16H28O3/c1-11-4-5-14-12(10-17)15(18)6-8-16(14,2)13(11)7-9-19-3/h12-15,17-18H,1,4-10H2,2-3H3
InChIKeyDOOIHCZWNHVYDN-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.37
Rot. Bonds4

About 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol

1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 145316820) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol
PubChem CID145316820
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol
SMILESC=C1CCC2C(CO)C(O)CCC2(C)C1CCOC
InChIInChI=1S/C16H28O3/c1-11-4-5-14-12(10-17)15(18)6-8-16(14,2)13(11)7-9-19-3/h12-15,17-18H,1,4-10H2,2-3H3
InChIKeyDOOIHCZWNHVYDN-UHFFFAOYSA-N
XLogP2.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol (CID 145316820) is 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol is C=C1CCC2C(CO)C(O)CCC2(C)C1CCOC.
What is the InChIKey of 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is DOOIHCZWNHVYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-4-5-14-12(10-17)15(18)6-8-16(14,2)13(11)7-9-19-3/h12-15,17-18H,1,4-10H2,2-3H3.
What are the key properties of 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol?
1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 268.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-5-(2-methoxyethyl)-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 145316820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).