2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid

C15H20O2 — CID 10353893

IUPAC2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)CC1
InChIInChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,9,12H,2,4,6-8H2,1,3H3,(H,16,17)/t12-,15-/m1/s1
InChIKeyPPPHDQNXPNUKNK-IUODEOHRSA-N
MW232.32 g/mol
LogP3.71
Rot. Bonds2

About 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid

2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 10353893) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID10353893
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)CC1
InChIInChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,9,12H,2,4,6-8H2,1,3H3,(H,16,17)/t12-,15-/m1/s1
InChIKeyPPPHDQNXPNUKNK-IUODEOHRSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

Artemisinic Acid
CID 10922465
8,13-Abietadien-18-oic acid
CID 16040
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid
CID 168796
Periconianone B
CID 102231299
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
Isocostic acid
CID 10922464
Tessaric Acid
CID 14527134
2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 26121421
Pterodonoic acid
CID 11054003
7-Isopropyl-1,4a-dimethyl-5,8-dioxo-3,4,4a,5,8,9,10,10a-octahydro-2-phenanthrenecarboxylic acid
CID 383736
Triptoquinone A
CID 132524
2-(4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoic acid
CID 578305

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid (CID 10353893) is 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)CC1.
What is the InChIKey of 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is PPPHDQNXPNUKNK-IUODEOHRSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,9,12H,2,4,6-8H2,1,3H3,(H,16,17)/t12-,15-/m1/s1.
What are the key properties of 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10353893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).