2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

C15H22O2 — CID 14706940

IUPAC2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)CCC=C(C)C2C1
InChIInChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)
InChIKeyUTXMCYDEIZPGME-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds2

About 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid (PubChem CID 14706940) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
PubChem CID14706940
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)CCC=C(C)C2C1
InChIInChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)
InChIKeyUTXMCYDEIZPGME-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid with MolForge

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Related Compounds

methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 139080818
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
CID 154708795
ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate
CID 154708802
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414
methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
CID 162875906
(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one
CID 154708798
2-[(2R,4aS,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 928895
2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid
CID 162858706
7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde
CID 163068555
2-[4a-methyl-6-(3-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163011357

Frequently Asked Questions

What is the IUPAC name of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid (CID 14706940) is 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC2(C)CCC=C(C)C2C1.
What is the InChIKey of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
The InChIKey is UTXMCYDEIZPGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17).
What are the key properties of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 14706940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).