2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid

C15H22O4 — CID 138990134

IUPAC2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)C(O)CCC(=C)C2C1O
InChIInChI=1S/C15H22O4/c1-8-4-5-11(16)15(3)7-6-10(9(2)14(18)19)13(17)12(8)15/h10-13,16-17H,1-2,4-7H2,3H3,(H,18,19)
InChIKeyIYJVVMXASRXTET-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.73
Rot. Bonds2

About 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid

2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 138990134) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID138990134
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)C(O)CCC(=C)C2C1O
InChIInChI=1S/C15H22O4/c1-8-4-5-11(16)15(3)7-6-10(9(2)14(18)19)13(17)12(8)15/h10-13,16-17H,1-2,4-7H2,3H3,(H,18,19)
InChIKeyIYJVVMXASRXTET-UHFFFAOYSA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid (CID 138990134) is 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC2(C)C(O)CCC(=C)C2C1O.
What is the InChIKey of 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is IYJVVMXASRXTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11(16)15(3)7-6-10(9(2)14(18)19)13(17)12(8)15/h10-13,16-17H,1-2,4-7H2,3H3,(H,18,19).
What are the key properties of 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid?
2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 138990134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).