2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid

C15H20O2 — CID 162888751

IUPAC2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC=C(C)[C@@H]2CCC(C)=C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h5,8,12-14H,3-4,6-7H2,1-2H3,(H,16,17)/t12-,13+,14-/m0/s1
InChIKeyUYNFQZUTVPJKJW-MJBXVCDLSA-N
MW232.32 g/mol
LogP3.57
Rot. Bonds2

About 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid

2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid (PubChem CID 162888751) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
PubChem CID162888751
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC=C(C)[C@@H]2CCC(C)=C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h5,8,12-14H,3-4,6-7H2,1-2H3,(H,16,17)/t12-,13+,14-/m0/s1
InChIKeyUYNFQZUTVPJKJW-MJBXVCDLSA-N
XLogP3.57
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 ≤ 53.57
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'}

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Related Compounds

2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 163001123
(1R,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
CID 96843146
2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90659154
2-[(1R,4R,4aS,8aR)-4-methyl-7-(trideuterio(113C)methyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 102515930
(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
CID 169444458
2-[(1R,3E,7E,10R)-10-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90657347
7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid
CID 121221612
2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 19958299
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
3-methylcyclotetradec-2-ene-1-carboxylic acid
CID 123696778
2-[(1R,2R,3E,7E,10R)-2,10-dihydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 135398012
2-methyl-2-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoic acid
CID 11586606

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid (CID 162888751) is 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC=C(C)[C@@H]2CCC(C)=C[C@H]12.
What is the InChIKey of 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
The InChIKey is UYNFQZUTVPJKJW-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h5,8,12-14H,3-4,6-7H2,1-2H3,(H,16,17)/t12-,13+,14-/m0/s1.
What are the key properties of 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 162888751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).