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

C21H32O4 — CID 51136452

IUPAC2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1
InChIInChI=1S/C21H32O4/c1-6-13(2)10-19(22)25-18-12-16(15(4)20(23)24)11-17-14(3)8-7-9-21(17,18)5/h13,16-18H,3-4,6-12H2,1-2,5H3,(H,23,24)
InChIKeyQVSFEOQJKPOOHP-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.75
Rot. Bonds6

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

2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 51136452) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID51136452
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1
InChIInChI=1S/C21H32O4/c1-6-13(2)10-19(22)25-18-12-16(15(4)20(23)24)11-17-14(3)8-7-9-21(17,18)5/h13,16-18H,3-4,6-12H2,1-2,5H3,(H,23,24)
InChIKeyQVSFEOQJKPOOHP-UHFFFAOYSA-N
XLogP4.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
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-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 51136452) is 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1.
What is the InChIKey of 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is QVSFEOQJKPOOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-13(2)10-19(22)25-18-12-16(15(4)20(23)24)11-17-14(3)8-7-9-21(17,18)5/h13,16-18H,3-4,6-12H2,1-2,5H3,(H,23,24).
What are the key properties of 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 51136452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).