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

C14H20O2 — CID 163001123

IUPAC2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CCC[C@H]2CCC(C)=C[C@H]21
InChIInChI=1S/C14H20O2/c1-9-6-7-11-4-3-5-12(13(11)8-9)10(2)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16)/t11-,12-,13+/m0/s1
InChIKeyLZMOBPWDHUQTKL-RWMBFGLXSA-N
MW220.31 g/mol
LogP3.40
Rot. Bonds2

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

2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid (PubChem CID 163001123) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
PubChem CID163001123
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CCC[C@H]2CCC(C)=C[C@H]21
InChIInChI=1S/C14H20O2/c1-9-6-7-11-4-3-5-12(13(11)8-9)10(2)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16)/t11-,12-,13+/m0/s1
InChIKeyLZMOBPWDHUQTKL-RWMBFGLXSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.40
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-[(1S,4aR,8aS)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
CID 162888751
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
(3-methylcyclopent-2-en-1-yl) 2-methylprop-2-enoate
CID 90261977
2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 19958299
2-[(1R,2R,3E,7E,10R)-2,10-dihydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 135398012
2-[(1R,4aS,8aR)-7-methyl-1,4,4a,5,6,8a-hexahydronaphthalen-1-yl]ethanol
CID 23243128
2-methyl-2-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoic acid
CID 11586606
(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
(1R)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene;methane
CID 143590752
3-methylcyclotetradec-2-ene-1-carboxylic acid
CID 123696778
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid (CID 163001123) is 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CCC[C@H]2CCC(C)=C[C@H]21.
What is the InChIKey of 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid?
The InChIKey is LZMOBPWDHUQTKL-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H20O2/c1-9-6-7-11-4-3-5-12(13(11)8-9)10(2)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16)/t11-,12-,13+/m0/s1.
What are the key properties of 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid?
2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 163001123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).